lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(F)c(C(=N)N)c1
InChIKey: RUHPHRRRXKVZFX-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 470.5, ALogP 3.76, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cc(C(=N)N)ccc1N
InChIKey: MDUFOTTWJXBBOS-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.52, ALogP 3.35, HBA 5, HBD 5, PSA 165.15, QED 0.16
Compound (SMILES): N=C(N)c1cccc(/C(=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1
InChIKey: PUTBWSDXYRZSDL-VXPUYCOJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.48, ALogP 4.17, HBA 4, HBD 4, PSA 139.13, QED 0.17
Compound (SMILES): O=C(NCCc1c(F)cccc1F)Nc1ccc(Cl)cn1
InChIKey: ZFYLUXRULKRIDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for its inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.72, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RPLROAMNQORAHK-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 678.79, ALogP 2.31, HBA 7, HBD 7, PSA 221.81, QED 0.12
Compound (SMILES): CC(C)C(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: CPCMLFACLZPVQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): C/C(=C(\CC(=O)O)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: DWEIYPKDXPWNKK-QNGOZBTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 492.56, ALogP 3.17, HBA 5, HBD 5, PSA 176.43, QED 0.18
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: HOCFDYZWQYGULA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCOc1ccc(OC)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1F
InChIKey: UBWAFXNBCZACLT-NWDGAFQWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.27, ALogP 4.07, HBA 4, HBD 2, PSA 72.48, QED 0.73
Compound (SMILES): CCOc1ccc(Cl)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: GQMFTUBBCVWGHH-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): COc1ccc(OC)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: ZEIUVBUZZZQSSI-WDEREUQCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.79, ALogP 3.57, HBA 4, HBD 2, PSA 72.48, QED 0.85
Compound (SMILES): O=C(O)c1ccc(CCn2cnc3c2NC=NCC3O)s1
InChIKey: SWWRAXHRGMVRKY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 306.35, ALogP 1.37, HBA 7, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: RRMACRZINIMICJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.59, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: RARDCAYFHJNXRJ-IIOHFFPZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.63, ALogP 6.18, HBA 2, HBD 1, PSA 43.78, QED 0.32
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(C)=NCC2.O=C(O)/C=C/C(=O)O
InChIKey: MBZCKHCYCVWFEO-WLHGVMLRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.28, ALogP 2.08, HBA 4, HBD 0, PSA 40.05, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NCC2
InChIKey: VASUQTGZAPZKFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.26, ALogP 2.07, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): COc1cc(-c2cccc(C(C)=O)c2)ccc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: TZQDLIYVUQQDPB-FMIVXFBMSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.5, ALogP 5.49, HBA 6, HBD 0, PSA 71.06, QED 0.32
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: MNKLESADFMVAAA-HMMYKYKNSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.93, ALogP 5.64, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCc2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: VZNZEGDAONWCSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.55, ALogP 6.04, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: VTFXHLRRLPVBSX-SFQUDFHCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.51, ALogP 4.95, HBA 6, HBD 1, PSA 98.26, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: OOLIUTRYUSLCRG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NCCN1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: MWYOFPSSMVPDDI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.45, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(CCCNC(=O)C(c1ccccc1)c1ccccc1)Cc1ccccc1
InChIKey: WSIOFQNBYMEHFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.51, ALogP 4.46, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COC1=C(c2c(OC)cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)Oc2ccccc2O1
InChIKey: JIKGEAPKMIRCIL-VAWYXSNFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.53, ALogP 5.37, HBA 9, HBD 0, PSA 90.91, QED 0.26
Compound (SMILES): COc1ccc(COc2c(OC)cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1
InChIKey: AWBJTCZMKXRMJX-FMIVXFBMSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.54, ALogP 5.21, HBA 8, HBD 0, PSA 81.68, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3cccs3)c(OC)c2)cc(OC)c1OC
InChIKey: YEBPRFUMPYOXMB-CMDGGOBGSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.54, ALogP 5.27, HBA 8, HBD 0, PSA 72.45, QED 0.28
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(-c3cccs3)ccc2OC)cc1F
InChIKey: AHVKHPQEFQLCHI-RMKNXTFCSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.46, ALogP 5.86, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): COc1cc(-c2cccs2)ccc1C(=O)/C=C/c1ccc(F)c(F)c1
InChIKey: RLESQWOIXPUREQ-WEVVVXLNSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.39, ALogP 5.6, HBA 3, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(OC)cc2OC)c(OC)c1
InChIKey: HSPWPNUNROCNJW-DHZHZOJOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.54, ALogP 5.31, HBA 8, HBD 0, PSA 81.68, QED 0.26
Compound (SMILES): CCCCc1ncc(CC(=O)O)n1Cc1ccccc1Cl
InChIKey: IEZRFVYGWZLAFU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.79, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C/C(=O)O)n1Cc1ccccc1Cl
InChIKey: ZPZMTKGHXOCPKR-MDZDMXLPSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.8, ALogP 4.03, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CN[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(CCC)c1=O
InChIKey: BSSIHIHQTVDAKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 391.27, ALogP 3.14, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): CN(C)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZMGVBKNKVURRTM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 2.89, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21
InChIKey: OPNWBQBGQDRXPF-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.36, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCC(=O)C1C(c2ccc3c(C(C)=O)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: CRYQFGVERCHAIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): N=C(N)c1cccc(/C(CO)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: QOQPTMADEXJLGN-XUTLUUPISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.51, ALogP 2.6, HBA 5, HBD 5, PSA 159.36, QED 0.2
Compound (SMILES): O=C([O-])c1cccc(CCCn2cnc3c2NC=NCC3O)c1.[Na+]
InChIKey: QESZLMISFJBLOC-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.35, ALogP 1.7, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NCC3O)c1
InChIKey: VLOVJJNVLZDKLQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for its inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.41, ALogP 1.6, HBA 8, HBD 3, PSA 100.77, QED 0.68
Compound (SMILES): Cc1ccc(CCCn2cnc3c2NC=NCC3O)c(C(=O)O)c1
InChIKey: FREWRWWQQNHHSI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 328.37, ALogP 2.01, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: ICIJMDHJVQIVKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.41, ALogP 3.35, HBA 4, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GNWGNQFZTKCMNP-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 590.72, ALogP 5.47, HBA 5, HBD 2, PSA 98.15, QED 0.24
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccccn2)c(OC)c1
InChIKey: XLPAUXSZQIKJOZ-DHZHZOJOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.55, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.22
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GDHLTMGXRIRQHJ-WRVRXEDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.21
Compound (SMILES): COc1cc2c(cc1O)C(C)=NCC2
InChIKey: GNFURDSMULTPOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 191.23, ALogP 1.77, HBA 3, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): C[N+]1=Cc2ccccc2CC1.[I-]
InChIKey: HZONDUPCDVYFFT-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 146.21, ALogP 1.3, HBA 0, HBD 0, PSA 3.01, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O)cc1CCCn1cnc2c1NC=NCC2O
InChIKey: WQJROGPLMNIBAW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 344.37, ALogP 1.71, HBA 7, HBD 3, PSA 108.97, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)[O-])cc1CCCn1cnc2c1NC=NCC2O.[Na+]
InChIKey: OXBQPCYZEYJHIB-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.37, ALogP 2.01, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: VMYREBYTVVSDDK-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro affinity against Cholecystokinin type A receptor in guinea pig pancreatic cell
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.49, ALogP 2.32, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C1N(CC2CC2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: QVZZPHLKLCSRAI-QUMGSSFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.57, ALogP 4.47, HBA 2, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: DXCWLVDKAIRNLW-TWJOJJKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.58, ALogP 4.52, HBA 2, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COCCOc1ccc(C(=N)N)cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: ONPJEEMOLWACEF-LCYFTJDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.57, ALogP 2.96, HBA 6, HBD 4, PSA 157.59, QED 0.15
Compound (SMILES): N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)Cn2cnnn2)c1
InChIKey: IUBLNMZITYHCOA-UYRXBGFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.56, ALogP 1.99, HBA 8, HBD 4, PSA 182.73, QED 0.16
Compound (SMILES): N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)Cc2cc[nH]n2)c1
InChIKey: RENRTPDPFRTGRD-SILNSSARSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 500.58, ALogP 3.27, HBA 5, HBD 5, PSA 167.81, QED 0.14
Compound (SMILES): CC(C)CC(N)[PH](=O)O
InChIKey: HAWLEDDGXGWVSH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 151.15, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: NKFUGHMWDKIDBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.35, ALogP 3.24, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): COc1ccc(COc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC
InChIKey: ZAAOHJLHBVUEAE-JXMROGBWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.54, ALogP 5.21, HBA 8, HBD 0, PSA 81.68, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccc4c(c3)OCO4)c(OC)c2)cc(OC)c1OC
InChIKey: ZZPZJKOLIWVCDH-SOFGYWHQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.52, ALogP 4.93, HBA 9, HBD 0, PSA 90.91, QED 0.26
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1cc(OC)c(CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIKey: FAOBZURMNWCBCB-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.3, ALogP 4.31, HBA 6, HBD 0, PSA 63.22, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1CCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: UWSVAEHQXQIIDZ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.28, ALogP 4.3, HBA 5, HBD 0, PSA 53.99, QED 0.61
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIKey: NKFRYLBKSHPAPG-VOTSOKGWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.29, ALogP 4.39, HBA 6, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: LTKRQOGLVNJKBK-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MKSRSZKGUKRVLK-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)NC(SC)=NC1c1cccc([N+](=O)[O-])c1
InChIKey: CYYZSIFPMQWUQM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.39, ALogP 2.8, HBA 7, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CCn2cnc3c2NC=NCC3O)cc1
InChIKey: WDBMUMPBZFWJRR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 314.35, ALogP 1.4, HBA 7, HBD 2, PSA 88.74, QED 0.83
Compound (SMILES): CCOC(=O)Cc1cccc(Cn2cnc3c2NC=NCC3O)c1
InChIKey: QIVGAHPWPDZIGR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 328.37, ALogP 1.52, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): COC(=O)Cc1ccc(Cn2cnc3c2NC=NCC3O)cc1
InChIKey: PJEWSHWXAOEEQR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.35, ALogP 1.13, HBA 7, HBD 2, PSA 88.74, QED 0.83
Compound (SMILES): N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: DGXSQEWJDPUAGM-WRVRXEDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.65, ALogP 6.11, HBA 3, HBD 1, PSA 67.57, QED 0.28
Compound (SMILES): Nc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: BYSNQIHTZQPUDU-SDHSZQHLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: TWDLOKWTPCLJHI-KUFDTJSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 742.93, ALogP 7.52, HBA 8, HBD 3, PSA 127.76, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1
InChIKey: SXPVUUNIEQEZAM-DFFQZVHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 758.92, ALogP 8.01, HBA 6, HBD 3, PSA 127.76, QED 0.11
Compound (SMILES): CCC(=O)C1C(c2ccc(C)c3ccccc23)CC2CCC1N2C
InChIKey: IPNBFKHSLCHSJS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.46, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: UKNSRYQDVWXGQL-MDZDMXLPSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.55, ALogP 6.2, HBA 7, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): COc1cc(OC(C)(C)C(=O)O)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1-c1cccs1
InChIKey: RKTLTXLYXRJOKF-DHZHZOJOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.5, ALogP 6.58, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C([O-])c1ccc(Cn2cnc3c2NC=NCC3O)cc1.[Na+]
InChIKey: GHGMTHUJPJIJAP-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 286.29, ALogP 1.12, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WCYZYYURIHACQW-KOTWUFNXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1002.19
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cc(C(=N)N)ccc1[N+](=O)[O-]
InChIKey: BTHGEOHDOYZQGL-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.5, ALogP 3.67, HBA 6, HBD 4, PSA 182.27, QED 0.12
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: BEOBTSDHZXSZDU-BVEPWEIPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.64, ALogP 5.46, HBA 4, HBD 3, PSA 84.24, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: YWMZEAWUKJYZAL-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.65, ALogP 5.51, HBA 4, HBD 3, PSA 84.24, QED 0.27
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c2NC=NCC3O)cc1
InChIKey: QAQIOWWCOTYXJM-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.32, ALogP 1.21, HBA 7, HBD 2, PSA 88.74, QED 0.83
Compound (SMILES): N=C(N)c1cccc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: JKDFPVVULZXZIM-JYRVWZFOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.49, ALogP 2.94, HBA 4, HBD 4, PSA 139.13, QED 0.28
Compound (SMILES): C[C@H](N)CS
InChIKey: DJJIBYYAHJOUMY-VKHMYHEASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 91.18, ALogP 0.26, HBA 2, HBD 2, PSA 26.02, QED 0.44
Compound (SMILES): N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: MWIIDEOQBAQTQT-WRVRXEDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 533.65, ALogP 6.11, HBA 3, HBD 1, PSA 67.57, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: ATLOVXNYEUHOMT-CYXNTTPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.55, ALogP 4.06, HBA 3, HBD 3, PSA 81.25, QED 0.41
Compound (SMILES): CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: UFKTZIXVYHGAES-WDBKCZKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 256.35, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): COc1cc(OCC(=O)O)c(/C=C/C(=O)c2ccccc2)cc1-c1cc2ccccc2s1
InChIKey: RILPARQSVNOCMD-VAWYXSNFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.51, ALogP 5.94, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(SCC(=O)O)cc1
InChIKey: JRYUYYMRKLOMFN-FMIVXFBMSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.6, ALogP 6.66, HBA 6, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CC(C)c1cccc(C(=O)O)c1SCCn1cnc2c1NC=NCC2O
InChIKey: DVADQLJWEGAWJS-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 374.47, ALogP 2.98, HBA 7, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): O=C(O)c1cc(Br)cc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: GVJDHCRNNQRHQD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 379.21, ALogP 2.07, HBA 6, HBD 3, PSA 99.74, QED 0.76
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: ZRCVYOLTPAJSLA-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 455.56, ALogP 3.64, HBA 4, HBD 4, PSA 107.27, QED 0.34
Compound (SMILES): N/C(=N\O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIKey: CQSGSDFMSJPVGT-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.55, ALogP 3.42, HBA 4, HBD 4, PSA 111.18, QED 0.17
Compound (SMILES): N/C(=N\O)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KEXFGVLHSFYUMX-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 aspartyl protease.
Measurement: Ki = 0.2404 nM (pChEMBL 9.619999885559082)
Descriptors: MW 458.56, ALogP 3.28, HBA 4, HBD 4, PSA 111.18, QED 0.18
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: JTAAVCLLJKZKRA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 508.56, ALogP 3.85, HBA 4, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-RITPCOANSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]CPP binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CCc1cc(CCn2cnc3c2NC=NCC3O)cc(C(=O)O)c1
InChIKey: BSOIFFSIVBQRMZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 328.37, ALogP 1.87, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PFAJRSFHQCUKQB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.89, ALogP 2.11, HBA 8, HBD 6, PSA 193.55, QED 0.27
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChIKey: AUWBVUNFWTVHLY-FMIVXFBMSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 577.66, ALogP 3.69, HBA 10, HBD 5, PSA 137.71, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NBWTVIDZFDKIRD-SUEVPKHKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2471.79
Compound (SMILES): N=C(N)c1ccc(F)c(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: FSCRHLJSUDUJRK-WQLSENKSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.48, ALogP 3.08, HBA 4, HBD 4, PSA 139.13, QED 0.27
Compound (SMILES): COc1ccc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1C(=N)N
InChIKey: CWCPLGMTUAXHTG-QPEQYQDCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.52, ALogP 2.95, HBA 5, HBD 4, PSA 148.36, QED 0.25
Compound (SMILES): NC(c1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): CSCCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UHZNWYUJVMGIPV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for A+B stereoisomer)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.55, ALogP 2.97, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc(C(=O)/C=C/c3cc(-c4cccs4)ccc3OC)cc2OC)cc1
InChIKey: KUIYTCDCINSPOB-SDNWHVSQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.63, ALogP 7.08, HBA 7, HBD 0, PSA 71.06, QED 0.12
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-WYMLVPIESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C(=O)O)[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: ZKBDEKURRYVARD-TYICEKJOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.17, ALogP 1.66, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)Nc1ccccc1
InChIKey: HHHFZDWACHYGEX-MEDUHNTESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.29, ALogP 3.21, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): OCC(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: VBSAGPWININOEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.28, ALogP 3.44, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): CO/N=C(\C)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BMSRGMVSRAZTFD-XHMOQMQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1)C1CCCC1
InChIKey: WBUUCFXMYXIAKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.53, ALogP 5.62, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): Nc1nc(N)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WGIKIIDKTQBKLQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.89, ALogP 2.11, HBA 8, HBD 6, PSA 193.55, QED 0.27
Compound (SMILES): Cc1c(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
InChIKey: PWDUHBWWDCSSPY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.46, ALogP 1.89, HBA 8, HBD 6, PSA 187.76, QED 0.28