lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)c(F)c1
InChIKey: QEEBBVPPVYZDDG-USOMCTOXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human endothelin B receptor in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.65, ALogP 5.34, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3cnc4ccccc4n23)c(S)cc1Cl
InChIKey: KKKIACIFDYADPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.89, ALogP 3.33, HBA 7, HBD 2, PSA 89.25, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl
InChIKey: NKLLWQCNTWVCCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.87, ALogP 4.11, HBA 6, HBD 2, PSA 76.36, QED 0.61
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C1C(=O)NC(=S)NC1=O)NS2(=O)=O
InChIKey: MUVQVISOSIPXRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.88, ALogP 0.51, HBA 6, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C1C(=O)NC(=O)NC1=O)NS2(=O)=O
InChIKey: VLEMSTJEJTVXGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 375.82, ALogP 0.34, HBA 6, HBD 3, PSA 121.44, QED 0.61
Compound (SMILES): Cc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: UZEBTLKJBIERRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.33, ALogP 6.21, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: HGHIXHNSJZSWBY-PGGKNCGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.49, ALogP 2.34, HBA 7, HBD 2, PSA 142.25, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIKey: NRDKXLWFPVYSKL-DQWNXYKBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human endothelin B receptor in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 540.68, ALogP 5.43, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(S)cc1Cl
InChIKey: PJORYKXENKUDFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 353.86, ALogP 3.61, HBA 4, HBD 3, PSA 74.85, QED 0.63
Compound (SMILES): COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC/C=N/N=C(N)N)c1
InChIKey: CERCMIMQZDMKPS-LSFURLLWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 420.49, ALogP 2.19, HBA 7, HBD 2, PSA 138.59, QED 0.2
Compound (SMILES): COc1cc(CCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: JPAWQEYVHZUHEB-LSFURLLWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibitory constant against human Serine protease chymotrypsin
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.91, ALogP 2.7, HBA 6, HBD 2, PSA 129.36, QED 0.21
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cnc(O)c(O)c2)cc1
InChIKey: POQNQKNTISYENR-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 377.41, ALogP 3.17, HBA 9, HBD 3, PSA 137.13, QED 0.58
Compound (SMILES): CCCN1CCc2c(Br)ccc(OC)c2CC1
InChIKey: WPMMOWKJPCOCHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.22, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O
InChIKey: FGECETOGIKDEKR-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.39, ALogP 2.99, HBA 4, HBD 2, PSA 70.56, QED 0.9
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl
InChIKey: AFTIRELMMNXEKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 457.29, ALogP 4.45, HBA 6, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): Cc1cc(OCC2(/C=N/N=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIKey: NYANXTDSHHTYJI-WYMPLXKRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.49, ALogP 2.05, HBA 7, HBD 2, PSA 153.15, QED 0.28
Compound (SMILES): CC(=O)C(/N=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)Nc1ccccc1C
InChIKey: WITQEAPGFUVEIQ-OCEACIFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 451.51, ALogP 3.87, HBA 7, HBD 2, PSA 129.95, QED 0.4
Compound (SMILES): COc1cccc2c1CCN(C)CC2
InChIKey: MIPZIIZDMHWHQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 191.27, ALogP 1.73, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: RHVBQLHCSAPCQH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 258.32, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: RUMGVXIYDSERCA-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 286.38, ALogP 3.79, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HHVQXDOBVSCORK-WERKAMIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 913.09, ALogP -1.13, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1cn(C)cn1
InChIKey: HGLWHMDQFNHNJJ-UJIWUHLHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.76, ALogP 4.14, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INGDHYBUWPVOQF-DCYPJBMNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.62, ALogP 3.43, HBA 5, HBD 2, PSA 124.09, QED 0.39
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)cc1
InChIKey: HGAJVFNBZHLNNH-RKJPZGCHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 522.69, ALogP 5.29, HBA 5, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)cc1
InChIKey: IHPCPJMKFZLPSZ-XUEBXJBISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.69, ALogP 5.45, HBA 4, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OCc2ccccc2C(F)(F)F)c1
InChIKey: FUGPVMTZCGZURV-JRXWSOMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 394.4, ALogP 3.62, HBA 4, HBD 2, PSA 95.22, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: DQQVSOQULBELQB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.56, ALogP 5.45, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F
InChIKey: UEDPFDBWNZFYBB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: JYTQOPBDCWNEBZ-YSURURNPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.5, ALogP 2.94, HBA 6, HBD 2, PSA 129.36, QED 0.19
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl
InChIKey: SMHTWIVCTDYRNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 457.29, ALogP 4.45, HBA 6, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cnc(O)c(O)c2)cc1
InChIKey: FDLLLPKSSLZELX-FMQUCBEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 371.38, ALogP 3.1, HBA 8, HBD 3, PSA 137.13, QED 0.59
Compound (SMILES): CN1CCc2cccc(O)c2CC1
InChIKey: CFWMKBWIBFWFRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 177.25, ALogP 1.42, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CCN1CCc2cccc(OC)c2CC1
InChIKey: CUQCQXGIZXDFAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.3, ALogP 2.12, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cccc2c1CCN(CC1CC1)CC2
InChIKey: KRJGVDZHHOXNSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 231.34, ALogP 2.51, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(/N=C2\CCCC(O)=C2Cc2cccc(C#N)c2)c(F)c1F
InChIKey: YFZTZZQZLDXKQF-RDRPBHBLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.47, ALogP 5.01, HBA 5, HBD 2, PSA 97.84, QED 0.69
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1Cl
InChIKey: OXXQHKANHHCMIC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.37, ALogP 5.52, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1Cl
InChIKey: JWTQCBIRFQQGLI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.93, ALogP 4.77, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): O=C1NC(=S)SC1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIKey: UKBBZCYTQNFVMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.45, ALogP 0.9, HBA 7, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: PPJNKTSDNBTUGH-XCRWMPKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 548.6, ALogP 5.7, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1F
InChIKey: HKZDLDNPWRHYER-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): NNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: XVCATKOOMCFPIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 246.24, ALogP -0.7, HBA 5, HBD 3, PSA 118.72, QED 0.47
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C
InChIKey: LFARWJHELXEWEA-WHMHIQODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 937.13, ALogP 0.28, HBA 12, HBD 10, PSA 321.13, QED 0.05
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: YHSIVKSVNAGOHE-HCBMXOAHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibitory constant against human Serine protease chymotrypsin
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 460.43, ALogP 2.69, HBA 7, HBD 2, PSA 138.59, QED 0.19
Compound (SMILES): CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OJNYEFLQZAKWEW-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 678.66, ALogP 5.87, HBA 6, HBD 1, PSA 105.98, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2n[nH]c(-c3ccc(Cl)cn3)n2)c(S)cc1Cl
InChIKey: CBESXGIJMIPHAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.32, ALogP 3.57, HBA 6, HBD 3, PSA 100.63, QED 0.56
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: HULMQJODVHUYNK-FQNJNTOFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.62, ALogP 4.83, HBA 6, HBD 1, PSA 88.54, QED 0.42
Compound (SMILES): COc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)CC4C)cc3)CCCC2=O)cc1
InChIKey: YQVCJOSWJLDELB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 2, PSA 79.79, QED 0.74
Compound (SMILES): COc1nc(-c2ccccn2)cc2ccccc12
InChIKey: SPDVXVLHUDMYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 3300000 nM (pChEMBL 2.4809999465942383)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CC(=O)C1(/N=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O
InChIKey: QVALLBLMUZACOI-LSDHQDQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 403.42, ALogP 1.94, HBA 9, HBD 1, PSA 140.04, QED 0.44
Compound (SMILES): CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: TXYLRORBUIPAMD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membranes expressing LTB4 receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 582.61, ALogP 6.44, HBA 7, HBD 3, PSA 143.5, QED 0.11
Compound (SMILES): CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O
InChIKey: AZXAHRBQFLYINX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membranes expressing LTB4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.6, ALogP 6.75, HBA 6, HBD 2, PSA 106.2, QED 0.14
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O
InChIKey: AGHWHQVSFVVCAO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membranes expressing LTB4 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 556.59, ALogP 6.89, HBA 6, HBD 2, PSA 106.2, QED 0.13
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)/N=C(\NN)Nc2ccc(Cl)cc2)c(S)cc1Cl
InChIKey: PJTZIWQOFDFWRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.33, ALogP 3.21, HBA 4, HBD 4, PSA 96.58, QED 0.21
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1
InChIKey: WNHQKPWRNTVPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 450.98, ALogP 3.66, HBA 8, HBD 3, PSA 114.1, QED 0.49
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)C1=O
InChIKey: RBEBHTTXTRLDHD-BCXZNTRWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.6, ALogP 2.92, HBA 5, HBD 2, PSA 124.09, QED 0.47
Compound (SMILES): CC1N=NC(c2ccc(S(=O)(=O)NC3SC(=S)NC3=O)cc2)S1
InChIKey: ZXILJSFDVXHSSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.52, ALogP 1.98, HBA 8, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: WDCXQMIUZVKFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.74, ALogP 6.69, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): CC1=NNC(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GVOQEMCDLZKQPG-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 364.41, ALogP 1.9, HBA 8, HBD 2, PSA 125.24, QED 0.79
Compound (SMILES): COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@+](C)[O-])c1
InChIKey: VHQVJYKYAGBACO-UDKJZQBVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) in mouse erythroleukemia cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 662.68, ALogP 7.89, HBA 5, HBD 0, PSA 79.63, QED 0.16
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIKey: SJHZTGDJTIZMSK-KPRDSAADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 632.66, ALogP 7.88, HBA 4, HBD 0, PSA 70.4, QED 0.18
Compound (SMILES): CCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: HXQCOCVRUGEICR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: YVQQQWJNOUYSPP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3-c3ccsc3)C(=O)CCC2)cc1
InChIKey: CUIPNSQQJJVSFR-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 469.61, ALogP 5.94, HBA 5, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1
InChIKey: WAYYMKPBMLBLMG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 432.48, ALogP 4.12, HBA 6, HBD 2, PSA 113.7, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S)cc1Cl
InChIKey: IKFJHRYQVHARDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 374.88, ALogP 1.57, HBA 8, HBD 3, PSA 114.1, QED 0.7
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: NKSPYRPIQFVDAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.44, ALogP 3.86, HBA 2, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: XJYHRRBETQJFJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1800000 nM (pChEMBL 2.744999885559082)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CCC1
InChIKey: ZPPYHEMCCVEMIC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.36, ALogP 3.4, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3Br)ccc2N1c1c(Cl)cccc1Cl
InChIKey: DZNGNORQVUAHBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 481.2, ALogP 6.66, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: WUNOECMNATXFRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.31, ALogP 5.9, HBA 3, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3-c3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1
InChIKey: ZLSHBSVYMZHXHG-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 508.58, ALogP 5.78, HBA 6, HBD 2, PSA 113.7, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)/N=C(\NN)NNc2cccc(C(F)(F)F)n2)c(S)cc1Cl
InChIKey: UJSGNXMWDWTENE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.89, ALogP 2.48, HBA 6, HBD 5, PSA 121.5, QED 0.16
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: DEJGKDQNTHLAEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.64, ALogP 6.51, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): Cc1cc(C2=NNC(=O)CC2C)ccc1/N=C1\CCCC(O)=C1Cc1ccccc1
InChIKey: FGQFOOWYVIPTEH-XTCLZLMSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 401.51, ALogP 5.17, HBA 4, HBD 2, PSA 74.05, QED 0.74
Compound (SMILES): Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIKey: ZWKIRZLOAJEGIY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.51, ALogP 4.52, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ALPCPHJLBPNALD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: LDXQLWNPGRANTO-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 573.54, ALogP 7.09, HBA 4, HBD 0, PSA 55.2, QED 0.25
Compound (SMILES): CCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: LGGHQISBZXMDCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XUYCSWSUVSTTQV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 3.15, HBA 4, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: ZYNRLEQFTJNNFH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.57, ALogP 5.13, HBA 7, HBD 1, PSA 93.9, QED 0.23
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ASJWTFGEQQPABS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.74, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: OSYZGMFZNVGFEI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 556.7, ALogP 7.42, HBA 6, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): CNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: ZYUCOMLJCQLLSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.56, ALogP 5.34, HBA 6, HBD 1, PSA 81.01, QED 0.26
Compound (SMILES): CCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIKey: VIKLRIJSXPFHQE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.54, ALogP 4.77, HBA 4, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: LMCMDUCNDONQKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CC(C)Cn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
InChIKey: LYABGRNWDJSGCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.43, ALogP 4.58, HBA 7, HBD 3, PSA 105.98, QED 0.41
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
InChIKey: QNURTFDBHAQRSI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 513.38, ALogP 4.81, HBA 4, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CNc3n[nH]c(N)n3)C1=O)C2
InChIKey: WROJQFOZPSGFPR-QRIAGTGWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 596.76, ALogP 2.22, HBA 8, HBD 4, PSA 166.41, QED 0.35
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC(CC(N)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: YCDLHRZCSIDCIF-UVILWRARSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: MNPIKQZTVMDUBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1
InChIKey: XTNVLKWVADSCKB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.48, ALogP 4.12, HBA 6, HBD 2, PSA 113.7, QED 0.53
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(N)=O)CC(C)C
InChIKey: SWYRNUAFQGFXLQ-PQVJJDQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 937.13, ALogP 0.14, HBA 12, HBD 10, PSA 321.13, QED 0.05
Compound (SMILES): NC(=O)Oc1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: CIYGMYAGCZLPHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.32, ALogP 5.5, HBA 5, HBD 2, PSA 97.55, QED 0.52
Compound (SMILES): CC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: SZGSGJYBCFJTQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.33, ALogP 6.24, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): COC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: NAAVOCGXGLOQSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.33, ALogP 5.83, HBA 5, HBD 1, PSA 71.53, QED 0.48
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: ZEIGFKHEKWOQGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 480.02, ALogP 3.75, HBA 7, HBD 3, PSA 105.98, QED 0.41
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S
InChIKey: PQRSEIBCHGAOTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 480.02, ALogP 4.38, HBA 7, HBD 3, PSA 105.98, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1
InChIKey: DOGQLFXXFWGBFW-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.63, ALogP 4.99, HBA 5, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VXCPHCADPRIKSP-MOVFUPABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2
InChIKey: UBICYFGZMQMCLZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.62, ALogP 8.08, HBA 5, HBD 2, PSA 53.08, QED 0.19
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: XOGSXIWBBXMZLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.29, ALogP 3.64, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl
InChIKey: BLQIVFFECKDLSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 538.41, ALogP 5.06, HBA 7, HBD 3, PSA 105.98, QED 0.3
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: HHXUHEFFENDWNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1C.O=C(O)/C=C\C(=O)O
InChIKey: BIHAAMRCLIWYMV-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 258.32, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)oc2c1
InChIKey: ICNRVMVZEPKKKP-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 794.28, ALogP 4.16, HBA 11, HBD 3, PSA 211.15, QED 0.13
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl
InChIKey: SAYPYIMYLMBFKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 521.96, ALogP 4.54, HBA 7, HBD 3, PSA 105.98, QED 0.32
Compound (SMILES): CCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: JGNWADISBPISID-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.35, ALogP 3.4, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on yeast glyoxalase I (GlxI) was determined
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1
InChIKey: XQZBNVDKOIEJHQ-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.48, ALogP 4.21, HBA 4, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
InChIKey: QCIWKCRHSXGAJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 500.43, ALogP 4.73, HBA 7, HBD 3, PSA 105.98, QED 0.39
Compound (SMILES): CCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S
InChIKey: UOJWUCNSORGZQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.99, ALogP 3.99, HBA 7, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: KUMPFBFGBNPMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition against human Prostaglandin G/H synthase 2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.44, ALogP 4.07, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: GVDLHPVXXPZQOF-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.35, ALogP 3.82, HBA 3, HBD 2, PSA 70.56, QED 0.86