lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3ccccc3OC)CC2)cc(Br)c2ccccc12
InChIKey: CPQUBMVKDMAUMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.45, ALogP 4.56, HBA 5, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): COc1c(Cl)cc(Cl)c(O)c1C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: KEPCRQPBSHAPNH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 424.33, ALogP 3.26, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CCC(CO)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: JCSNIDHKSKMRAH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.33, ALogP 3.59, HBA 7, HBD 2, PSA 88.75, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ccccn1
InChIKey: VUWXVPQMVICUIV-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 508.62, ALogP 3.35, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): CCCCC(CCCC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: NYRQHEOTFKTIBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.46, ALogP 6.57, HBA 6, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1ncn2-c1c(Br)cc(OC)cc1OC
InChIKey: DDYJBCRISAEXCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 480.36, ALogP 3, HBA 9, HBD 0, PSA 83.76, QED 0.44
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1ncn2-c1c(Br)cc(OC)cc1OC
InChIKey: VJMBTPYFFSIGFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.37, ALogP 4.53, HBA 7, HBD 0, PSA 65.3, QED 0.5
Compound (SMILES): CCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: ZHUNFLIPSWZNCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.35, ALogP 4.24, HBA 7, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: ILNBQTXZIYGADS-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.53, ALogP 3.48, HBA 7, HBD 4, PSA 152.95, QED 0.25
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: GGYBAFVBOIILIZ-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.49, ALogP 2.73, HBA 8, HBD 6, PSA 187.76, QED 0.19
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1
InChIKey: AFGZDANZTBGMOA-BGUSBQHASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 906.2, ALogP 4.17, HBA 9, HBD 7, PSA 220.1, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: XYBBWDRNDWZJPA-RUKGNQIQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 704.95, ALogP 6.12, HBA 6, HBD 5, PSA 145.86, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: CJBLARKUPVJXQH-LWJPDFBISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 682.9, ALogP 4.39, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(C)C
InChIKey: QPYAWSUMHUMYIY-AFFBGLGGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 716.96, ALogP 5.96, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: IBLLBXKYLXOGGR-ORZIYQQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 628.9, ALogP 4.8, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: GXVPEBUAPYPATI-HTFLNRIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 686.98, ALogP 6.19, HBA 6, HBD 5, PSA 145.86, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(C)=O)C1=O)C(C)C
InChIKey: ALJMAXPIMRQEJF-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 640.91, ALogP 5.03, HBA 5, HBD 4, PSA 127.84, QED 0.18
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-OALUTQOASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: IHQMVABLPLRMMJ-BWZBUEFSSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.27, ALogP -0.01, HBA 10, HBD 6, PSA 215.17, QED 0.31
Compound (SMILES): COc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: VNZDEAKHLAQCGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.32, ALogP 2.18, HBA 5, HBD 1, PSA 76.83, QED 0.75
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc([N+](=O)[O-])c1O.[Na+]
InChIKey: CBDSVOLXXVGYDV-FXRZFVDSSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.21, ALogP 4.44, HBA 5, HBD 4, PSA 145.56, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1[N+](=O)[O-].[Na+]
InChIKey: WFWMSHZQENKJMA-VEELZWTKSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 438.2, ALogP 4.87, HBA 4, HBD 3, PSA 125.33, QED 0.3
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1[N+](=O)[O-].[Na+]
InChIKey: LHLYEYFZLARIDC-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.21, ALogP 4.73, HBA 4, HBD 3, PSA 125.33, QED 0.31
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/C(=O)OC)cccc3nc2-1
InChIKey: DTVJSIQSHFLLIK-UROCCOEBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.43, ALogP 2.27, HBA 8, HBD 1, PSA 107.72, QED 0.39
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/c4ccccc4)cccc3nc2-1
InChIKey: FUHJCXOZTIFDEK-FUVDXTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.49, ALogP 4.25, HBA 6, HBD 1, PSA 81.42, QED 0.33
Compound (SMILES): C[C@H]1C2Cc3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NNCHBNDFXOMUBO-JLWDABTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.63, ALogP 6.79, HBA 2, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: URKVGMJFEGLMIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 445.41, ALogP 5.79, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: LYXINASPXAIWST-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.51, ALogP 4.82, HBA 6, HBD 1, PSA 68.52, QED 0.65
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: KINWKEYFDKNBQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 338.46, ALogP 4.04, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): CCc1cc(Cl)c(O)c(C(=O)NCCN2CCN(c3ccccc3)CC2)c1OC
InChIKey: JYESXVUAVVIFNX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.94, ALogP 3.17, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: QXGXNYQUGYTYEY-HAFAKCMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human kidney renin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 772, ALogP 4.98, HBA 7, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UYUVJSRSLLBWOG-BFBKQGLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 664.89, ALogP 5.2, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: UTRNBIMBKRRKDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.33, ALogP 2.72, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: YPXNBNIEJPRECR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 222.27, ALogP 1.46, HBA 2, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): NS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: MOTGDKHMXMOTJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 276.32, ALogP 1.53, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: UPYNRFQXRYOBBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 262.16, ALogP 1, HBA 2, HBD 2, PSA 72.19, QED 0.47
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: KWNYQRRFEKXHCU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.46, ALogP 2.92, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): COCCNc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: CMJFVBMVXONYGF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.4, ALogP 2.5, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): C=Cc1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIKey: VFUSMVWVIJFQPG-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.4, ALogP 2.72, HBA 6, HBD 1, PSA 81.42, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(O)c1nc2ccccc2o1
InChIKey: HTHRKDXTZFEXHV-LHAAODKRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 550.66, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.35
Compound (SMILES): COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: AHIQMJAHUWYWJP-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.57, ALogP 1.81, HBA 7, HBD 2, PSA 131.11, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(O)c1O
InChIKey: YUMZFEGWCGNXHR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 189.55, ALogP 1.66, HBA 4, HBD 2, PSA 83.6, QED 0.4
Compound (SMILES): CN(C)c1ccc(NS(N)(=O)=O)cc1
InChIKey: FIRZTADDFMJNPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 215.28, ALogP 0.37, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3cccs3)nc2OCCOc2ncc(Br)cn2)cc1
InChIKey: GOFLEZZSYRHWQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 680.65, ALogP 7.29, HBA 9, HBD 1, PSA 116.19, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3ccccc3)nc2OCCOc2ncc(Br)cn2)cc1
InChIKey: LIVFMEBNWMOQRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 674.62, ALogP 7.23, HBA 8, HBD 1, PSA 116.19, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOc1ncc(Br)cn1
InChIKey: FPWSONXCLFDXOT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 644.55, ALogP 5.69, HBA 10, HBD 1, PSA 134.65, QED 0.2
Compound (SMILES): N#Cc1ccc(NS(N)(=O)=O)cc1
InChIKey: XFOYAXPHCAOZCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 197.22, ALogP 0.17, HBA 3, HBD 2, PSA 95.98, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NS(N)(=O)=O)cc1
InChIKey: BFNJRKXOXAHHQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 244.27, ALogP 0.48, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RAXPQAODVUNKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 217.21, ALogP 0.21, HBA 4, HBD 2, PSA 115.33, QED 0.56
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)S)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UMKIEPWBYIKAPS-AYPRRHFASA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.83, ALogP 8.71, HBA 2, HBD 1, PSA 9.23, QED 0.31
Compound (SMILES): CN1C(=O)CCC2C3CCC4[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: PKRHETQRLXNXEY-DOPZRQIISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.46, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN1C(=O)CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: FZAKOXGRYCUCLT-WCQRSGRZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.47, ALogP 3.81, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@@H](CS)NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N21)C(=O)O
InChIKey: CJBARQMSFUNNQA-JCHJKKGQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in Escherichia coli)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 668.84, ALogP 3.17, HBA 8, HBD 5, PSA 154.14, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@H](CS)NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N21)C(=O)O
InChIKey: FCDAYAMKJBBIGO-CEJZZNKSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in Escherichia coli)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 744.94, ALogP 4.4, HBA 8, HBD 5, PSA 154.14, QED 0.15
Compound (SMILES): CCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: CUWAJJBGBREZMA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.33, ALogP 4.62, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: ZYOXAUHXWHGBMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.33, ALogP 3.85, HBA 7, HBD 1, PSA 77.75, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(N)=O
InChIKey: DCZDAASJUIUQFZ-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.56, ALogP 1.12, HBA 6, HBD 3, PSA 147.9, QED 0.43
Compound (SMILES): COCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: WTAQFTSGMJXRGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.3, ALogP 3.46, HBA 7, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1C.[Na+]
InChIKey: NFOLYULDNSBYSZ-STMRGPNFSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 334.35, ALogP 0.81, HBA 5, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CCN1CCCC1CNc1nnc(-c2ccccc2)cc1C
InChIKey: WPXWSHCDUDZTMO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.42, ALogP 3.35, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)[C@@H](O)C(C)O2)C[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: IYHBTOLHYLMVJH-FERJNMKZSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 715.92, ALogP 3.04, HBA 13, HBD 4, PSA 165.84, QED 0.27
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: JHFHYKWFJZHFOV-QPPOEDLTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 729.95, ALogP 3.55, HBA 13, HBD 3, PSA 154.84, QED 0.31
Compound (SMILES): COc1ccccc1CNCCCCCCCNCCCCCCCCNCCCCCCCNCc1ccccc1OC
InChIKey: CILPNJZPTJDUPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 610.97, ALogP 8, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): COc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(OC)c2)c1
InChIKey: SXZGXACSBYQDKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): Fc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(F)cc2)cc1
InChIKey: JXGFZOZAGKSZCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.85, ALogP 7.48, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQFHXEWQEDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 612.86, ALogP 7.02, HBA 8, HBD 4, PSA 134.4, QED 0.04
Compound (SMILES): NS(=O)(=O)Nc1ccc(O)cc1
InChIKey: WJBILEYAOOGDFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 188.21, ALogP 0.01, HBA 3, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C(C)C)nc2OCCOc2ncc(Br)cn2)cc1
InChIKey: QZAKNZJGYFNAEV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.6, ALogP 6.68, HBA 8, HBD 1, PSA 116.19, QED 0.19
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-GQWBRKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCCC(C)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: HZBNKSCVHXIYTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.46, ALogP 4.04, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): C=CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GRRZOVVJMFZPQD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.48, ALogP 2.58, HBA 7, HBD 4, PSA 152.95, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2C12CC(OP(=O)(O)O)C(COP(=O)(O)O)C1C2
InChIKey: TZAPVATXARRGAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.24, ALogP -0.27, HBA 9, HBD 5, PSA 203.14, QED 0.38
Compound (SMILES): CNc1ncnc2c1ncn2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12
InChIKey: FQABQZAJQNHBSV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.27, ALogP 0.41, HBA 9, HBD 5, PSA 189.15, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@](C)(O)C(=O)NO
InChIKey: SRVJEHMEZKLIMK-FTRWYGJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 0.39, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: MJEQGUMVVYEOCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.7, HBA 6, HBD 1, PSA 67.35, QED 0.82
Compound (SMILES): CC(C)CC(=O)N[C@H](/C=C/CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1
InChIKey: QCJRQMMZRKTPQU-ZAGDJDBJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 648.89, ALogP 4.84, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): N#Cc1cc(C=O)cc(O)c1O
InChIKey: KANXHIGRABCNET-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 163.13, ALogP 0.78, HBA 4, HBD 2, PSA 81.32, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(C=O)cc(O)c1O
InChIKey: ZGQIMCQJGOORRR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.21, ALogP 0.31, HBA 5, HBD 2, PSA 91.67, QED 0.55
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DINHVBGJVOAMBL-XHLMSTEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.54, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(Nc4ccccc4)cc31)[C@@H]2C
InChIKey: YCJIZJTVBUVHIS-DQNHKJGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.53, ALogP 5.39, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=C1C(COC(C)=O)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: TWYOTKPXHATFSI-PKCBAQMVSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.4, ALogP 0.27, HBA 8, HBD 1, PSA 144.35, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=C1/C(=C/c2cnccn2)CCc2ccccc21
InChIKey: IOSPZARVJVZJGA-FMIVXFBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): c1ccc(C2C3CCc4ccccc4C32)cc1
InChIKey: NPAIOWALHYRYQL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 4.13, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12
InChIKey: RCWNDBGIAHMESJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.24, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@@H](O)C(Cc1ccccc1)NC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: POQFWZXFPFMXMD-RUKGNQIQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 698.91, ALogP 5.39, HBA 6, HBD 5, PSA 145.86, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: VCLVKQPTBIOXIJ-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibitory activity against Renin in monkey plasma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 681.88, ALogP 3.37, HBA 7, HBD 6, PSA 174.96, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)c1ccccc1
InChIKey: QVZSRIQXJCGDLT-PSAQOYSPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 512.65, ALogP 2.37, HBA 6, HBD 6, PSA 153.78, QED 0.12
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1
InChIKey: VZLQRHVGUTYXBQ-IBGGVINMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.65, ALogP 1.85, HBA 6, HBD 6, PSA 153.78, QED 0.11
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C1OC1CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: MYHICFCFBKQWTJ-SRYMTTIWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 664.89, ALogP 4.05, HBA 6, HBD 5, PSA 149.16, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: PTWCZMVDKUIOKK-KXMLRWMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 747.98, ALogP 4.18, HBA 8, HBD 7, PSA 186.57, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: CXUQLEFNWUGHRJ-FMNHCBLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 771.01, ALogP 6.27, HBA 7, HBD 5, PSA 162.93, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: JBYHEBIWYFESCW-OJMAIRNPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 743.04, ALogP 6.6, HBA 7, HBD 5, PSA 162.93, QED 0.09
Compound (SMILES): C=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIKey: FBBPJNPKQTUQPY-BBYLMFRMSA-L
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 299.26, ALogP -0.53, HBA 5, HBD 2, PSA 129.05, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WNDVTFYGTFPZBO-UKOKCHKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JWLAGBIWWKXINK-ITNPDYSASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 619.63, ALogP 1.99, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WNDVTFYGTFPZBO-ITNPDYSASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/S(=O)(=O)Nc1ccccc1.[Na+]
InChIKey: OHEXVRSCMUWWLU-UHDJGPCESA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.27, ALogP 4.59, HBA 3, HBD 3, PSA 99.26, QED 0.57
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccccn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HLMYKOIAIPZOSV-NFGFVTGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(O)c(O)c1Cl
InChIKey: BJQCCOJDOOBFEL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.8, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: GDILHIUGUNCNDU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.25, ALogP 3.16, HBA 3, HBD 1, PSA 67.51, QED 0.77
Compound (SMILES): NS(=O)(=O)N1CCCCCC1
InChIKey: GOWDFSKVUJAHJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 178.26, ALogP 0.07, HBA 2, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: QGOXAPZQLYLMCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.36, ALogP 1.89, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): NS(=O)(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: BCXPMVBVPKVCID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.4, ALogP 2.16, HBA 2, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@](C)(O)C(=O)NO
InChIKey: OSDJVSPJKNBXKV-SKPFHBQLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 0.97, HBA 6, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): C=C1C(COC(C)=O)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIKey: HLNUCMISDVJZDT-SPFWVUOWSA-L
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.3, ALogP -0.99, HBA 7, HBD 2, PSA 155.35, QED 0.37
Compound (SMILES): CCC(Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)OC
InChIKey: KVNHPGBQTSFJCB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.34, ALogP 3.77, HBA 8, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): COCC(Cc1ccccc1)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: OJRQEHDWICWRRZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 495.43, ALogP 5.07, HBA 7, HBD 1, PSA 77.75, QED 0.37
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCc4ccccc4)cccc3nc2-1
InChIKey: BQOKDXHWOQHHTC-NDEPHWFRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.51, ALogP 3.86, HBA 6, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCC(=O)OC)cccc3nc2-1
InChIKey: GNTZUSWZFUVGPB-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 434.45, ALogP 2.19, HBA 8, HBD 1, PSA 107.72, QED 0.49
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)cc1Cl
InChIKey: XMKRFHKZKCPMEJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.8, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.73