lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)C(C)c1ccccc1)C(C)O
InChIKey: CIZNXIPAQXGUOX-PERDHIHHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1 was determined in the guinea pig ileum (GPI) longitudinal smooth muscle preparation
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 653.78, ALogP 3.16, HBA 7, HBD 4, PSA 149.84, QED 0.17
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(Br)c(O)c1-3
InChIKey: LOSIOYLXOVSGIE-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1cc(Br)cc(O)c1-3
InChIKey: KHTGEMLTFUDITR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NNC(=O)c2ccccc2)cc1
InChIKey: JIBWASVUXGNHRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 1.85, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1ccccc1
InChIKey: JQDUOCCITWQNES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 246.7, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: MAXGWTGCLOXELV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.48, ALogP 3.97, HBA 5, HBD 0, PSA 69.03, QED 0.52
Compound (SMILES): CN1CCN(CC2Cc3ccccc3C2=O)CC1
InChIKey: SEXWEUPATCACQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 244.34, ALogP 1.29, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(NOC(C)=O)C3)cc1
InChIKey: IHYKWEIOYZLOQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4.13, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(Cl)c(O)c1-3
InChIKey: QWRGYVDBJAIMPS-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.77, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(O)C3)cc1
InChIKey: CFWCZPFWDBOUHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.84, ALogP 4.05, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: PRAVQSTUHDHGPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.81, ALogP 5.07, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CC(=N)NCCS(=O)(=O)C[C@@H](N)C(=O)O
InChIKey: DDGULJZAQPDKQZ-ZCFIWIBFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 237.28, ALogP -1.6, HBA 5, HBD 4, PSA 133.34, QED 0.32
Compound (SMILES): CC(=N)NCCSC[C@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2nc1O
InChIKey: IAPFVKXVLLERHC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnnc(O)c2-c2ccccc2)cc1
InChIKey: QGBSCUCCDMTHNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.38, ALogP 2.92, HBA 5, HBD 1, PSA 80.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccccc2)cc1
InChIKey: ZKTVARMORRKSIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.4, ALogP 3.54, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): CC(=N)NCC[S+]([O-])C[C@@H](N)C(=O)O
InChIKey: VNPLSLSSVUBDKG-NFSFSXTOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.28, ALogP -1.27, HBA 4, HBD 4, PSA 122.26, QED 0.25
Compound (SMILES): CN1CCC(C2Cc3ccccc3C2=O)CC1
InChIKey: MYHFJXQJXDZOAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 229.32, ALogP 2.38, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(N(O)C(C)=O)C3)cc1
InChIKey: VSLGAQIMMRYLRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.89, ALogP 4.3, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: SOXCONLVKYENQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.4, ALogP 2.52, HBA 5, HBD 0, PSA 69.03, QED 0.73
Compound (SMILES): CCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: WDBUJQKFRINDKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=N)NCCOC[C@H](N)C(=O)O
InChIKey: JMVMEPGMGYPFIU-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 189.21, ALogP -1, HBA 4, HBD 4, PSA 108.43, QED 0.24
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Br)ccc(O)c1-3
InChIKey: YDXYUMUNNLVNQU-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6ccccc6)C34C(C(C)(C)C)[C@H]5F)[C@]21O
InChIKey: LFVHCLPCEWRXME-HMWBYDIESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.52, ALogP 0.8, HBA 10, HBD 2, PSA 137.82, QED 0.42
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6ccccc6)C34C(C(C)(C)C)[C@@H]5O)[C@]21O
InChIKey: YPOMAFCMSAKBRX-NYHCLUFFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 530.53, ALogP -0.17, HBA 11, HBD 3, PSA 158.05, QED 0.35
Compound (SMILES): COC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1
InChIKey: NQCQKRSMDNIJTR-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: BIQKMOUAVXIPRL-LDVJMBRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.66, ALogP 1.24, HBA 6, HBD 6, PSA 165.06, QED 0.18
Compound (SMILES): COc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: CFGVZUJNGZYYAH-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.48, ALogP 2.67, HBA 5, HBD 3, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIKey: JSGLJFREGRBHJD-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 333.43, ALogP 0.79, HBA 5, HBD 3, PSA 92.7, QED 0.48
Compound (SMILES): Cc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: OFIRTKYGQLSDKG-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.48, ALogP 2.97, HBA 4, HBD 3, PSA 83.47, QED 0.54
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIKey: LAHNGPIIMDWGRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 294.79, ALogP 4.68, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: QREZHCGVGKVZBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 274.37, ALogP 4.42, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCC3)cc1
InChIKey: GOUKFKRPAQNYGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.23, ALogP 5.33, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFVBMRHGEXLHQG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.07, ALogP 6.46, HBA 7, HBD 1, PSA 85.17, QED 0.21
Compound (SMILES): CCCCc1nnc(SCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KESWQOVFFJCBRJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.63, ALogP 5.81, HBA 7, HBD 1, PSA 85.17, QED 0.25
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccc(C(=O)O)c(O)c2)[nH]c2ccccc12)NCc1ccc(C(=O)O)c(O)c1
InChIKey: KUKWJPKUERJESV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 738.84, ALogP 6.75, HBA 8, HBD 8, PSA 204.84, QED 0.05
Compound (SMILES): O=C(Cc1c(SSc2[nH]c3ccccc3c2CC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: ATSKCEZXZQLMAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 590.77, ALogP 7.17, HBA 4, HBD 4, PSA 89.78, QED 0.12
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)Nc2ccccc2)[nH]c2ccccc12)Nc1ccccc1
InChIKey: MGXQRBDSSCCBIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 590.77, ALogP 8.59, HBA 4, HBD 4, PSA 89.78, QED 0.11
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: PUZLVFWWIPCNFL-IGKIAQTJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.68, ALogP 6.32, HBA 3, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): CCCCc1nnc(OCc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JXWBPFXDXOMZMD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.56, ALogP 5.1, HBA 7, HBD 1, PSA 94.4, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2OCC2CC2)cc1
InChIKey: FTANNSIJDUITEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.5, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.6
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2cc(C)cc(C)c2)[C@H](O)[C@@H](O)[C@H]1Cc1cc(C)cc(C)c1
InChIKey: YBOQWURBTADCQS-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 583.78, ALogP 5.36, HBA 5, HBD 4, PSA 118.71, QED 0.21
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2cccc(C)c2)[C@H](O)[C@@H](O)[C@H]1Cc1cccc(C)c1
InChIKey: TWQHRSJOMZMREM-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 555.72, ALogP 4.74, HBA 5, HBD 4, PSA 118.71, QED 0.24
Compound (SMILES): Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
InChIKey: NBQYBSPBXGGPQZ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 589.74, ALogP 5.14, HBA 5, HBD 4, PSA 118.71, QED 0.2
Compound (SMILES): CCCCc1nnc(Sc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KSILMFUYMOWLDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.6, ALogP 5.67, HBA 7, HBD 1, PSA 85.17, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(C3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: QMHLMOLMMIDGSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.43, ALogP 3.45, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CCC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: JFYYWMSXKJHUFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: NRXNITPRTPIEKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.46, ALogP 3.53, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): CN1CCC(=C2Cc3ccccc3C2=O)CC1
InChIKey: FIPWUGMAEWWECL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.31, ALogP 2.45, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CN1CCC(/C=C2\Cc3ccccc3C2=O)CC1
InChIKey: KABALLAVIAZSJI-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 241.33, ALogP 2.69, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CN1CCC(/C=C/C=C2\Cc3ccccc3C2=O)CC1
InChIKey: KMRNXXRTDCMBEZ-PSRLSNJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.37, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN1CCC(C[C@H]2Cc3ccccc3C2=O)CC1
InChIKey: BPVUQMXHSAOCEZ-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cc(O)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: AALCLFKWJWRTAT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.7, ALogP 3.06, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Sc2ccccc2)cc1
InChIKey: KDTLJGOHMIZKCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.57, ALogP 4.51, HBA 6, HBD 0, PSA 69.03, QED 0.43
Compound (SMILES): CC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIKey: CMCUIBJDJUGWQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.48, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.64
Compound (SMILES): CCCCc1nnc(SCC2CCCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IZJJIBYMSCGMHN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.68, ALogP 6.19, HBA 7, HBD 1, PSA 85.17, QED 0.27
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: TYMICJDXPBHWGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 622.77, ALogP 4.65, HBA 11, HBD 4, PSA 199.54, QED 0.1
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1
InChIKey: MJVAKULOJYYPNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)N1
InChIKey: NXQJDVBMMRCKQG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 176.18, ALogP 0.57, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5Cl)[C@]21O
InChIKey: GXEIWFYPUUOBJY-YVGQXPFBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.85, ALogP -1.15, HBA 10, HBD 3, PSA 148.82, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5F)[C@]21O
InChIKey: NKHCTSYWTBHOAK-YVGQXPFBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 442.39, ALogP -1.42, HBA 10, HBD 3, PSA 148.82, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)C(CS)CCCc1ccccc1
InChIKey: HZUPSRUQNULXMU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.5, ALogP 3.44, HBA 4, HBD 3, PSA 83.47, QED 0.48
Compound (SMILES): O=C(NCCS(=O)(=O)O)C(CS)CCCc1ccccc1
InChIKey: CQQVIDQRMWAWPX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.46, ALogP 1.56, HBA 4, HBD 3, PSA 83.47, QED 0.47
Compound (SMILES): CCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: CGFDQUZVNVHCCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 622.77, ALogP 4.65, HBA 11, HBD 4, PSA 199.54, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: XDUJULXISLBYOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 678.88, ALogP 6.21, HBA 11, HBD 4, PSA 199.54, QED 0.06
Compound (SMILES): CCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: AJOXYVRHUDHOGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 510.56, ALogP 1.53, HBA 11, HBD 4, PSA 199.54, QED 0.2
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
Target: AdoHcyase_NAD domain-containing protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: G1SVH0
Assay: S-Adenosylhomocysteine Hydrolase (SAHase) Inhibition: As a consequence of "D"-Isoneplanocin and "L"-Isoneplanocin, being isomers of Neplanocin A, which on one hand is a potent inhibitor of S-adenosylhomocysteine hydrolase (SAHase), a mechanism agreed upon as one source of its antiviral activity and on the other hand thought to contribute to cytotoxicity, the inhibitory efficiency on SAHase activity was assayed (source: rabbit erythrocytes). The inhibition of SAHase activity can be quantitated by the release of free homocysteine. SAHase from rabbit erythrocytes (Sigma) is dialyzed at 4° C. for 2 h in a buffer containing 20% glycerol and 50 mM potassium phosphate pH 7.4. The presence of adenosine deaminase insures that the reaction will proceed in the forward (hydrolysis) direction only. The enzyme preparation is incubated with or without the target compounds at different concentrations in 50 mM potassium phosphate buffer pH 7.4 for 5 minutes at 37° C. before SAH is added. The formation of homocysteine is detected using the Measure-iT thiol quantitation reagent according to the manufacturer's instructions (Life technologies, Carlsbad, Calif.). Plates are read on Spectra Max M2 (Molecular Devices).
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): CCCCc1nnc(SC(CC)C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: FUXZSZQXHFUGRP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.62, ALogP 4.66, HBA 8, HBD 2, PSA 123.41, QED 0.27
Compound (SMILES): O=C(CCc1ccncc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: XDJPQOUDGROSEU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 422.87, ALogP 4.22, HBA 4, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): CCCSc1nnc(CCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: FEVRLAMZPQTLNH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.62, ALogP 5.56, HBA 6, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): CCCCc1nnc(SCC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LJUIJNVLUFWXTG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.61, ALogP 5.26, HBA 7, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): CCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: XQPCAWFBASERGW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.6, ALogP 5.52, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: FTDCSOSCTWELPA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 678.88, ALogP 6.21, HBA 11, HBD 4, PSA 199.54, QED 0.06
Compound (SMILES): CN[C@@H]1C(C(C)(C)C)C23C(OC(=O)[C@@H]2O)OC24C(=O)OC1C32[C@@H](O)C1OC(=O)[C@@H](C)[C@@]14O
InChIKey: IFVRBXXBLQUPAA-LUFFXLRMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.44, ALogP -2.17, HBA 11, HBD 4, PSA 160.85, QED 0.25
Compound (SMILES): CCCCc1nnc(SCc2ccccc2-c2nn[nH]n2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WWQMNSWWHDREMQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.67, ALogP 4.99, HBA 10, HBD 2, PSA 139.63, QED 0.21
Compound (SMILES): Cc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: QUMKJDPMSLSPOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CCCCc1nnc(Sc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: IUHAWPDGDYHBMD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.6, ALogP 5.77, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): CNC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NC)[nH]c2ccccc12
InChIKey: YZHVMIJXSAQUTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 466.63, ALogP 4.81, HBA 4, HBD 4, PSA 89.78, QED 0.27
Compound (SMILES): CC(C)CN(Cc1csc(C(C)C)n1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: PUHGSQFKLZKRNV-LENAEUCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
InChIKey: SOAFVHMCUQHVNN-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 617.79, ALogP 5.65, HBA 5, HBD 4, PSA 118.71, QED 0.16
Compound (SMILES): CCCCc1nnc(-c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: HCTHXJCYZVTVII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCS(=O)(=O)CCC(=O)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: UNUFNTGDXWPZFI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.92, ALogP 2.92, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CCCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: FKVSAFVBRJTDFF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.6, ALogP 5.37, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): Cc1c(CSc2ccccc2)oc2cccc(OCCCNCc3cccnc3)c12
InChIKey: XRLSTFAITYINFD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.56, ALogP 5.99, HBA 5, HBD 1, PSA 47.29, QED 0.25
Compound (SMILES): O=[N+]([O-])CCc1c(SSc2[nH]c3ccccc3c2CC[N+](=O)[O-])[nH]c2ccccc12
InChIKey: WFFWDHORGIOMIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.52, ALogP 5.09, HBA 6, HBD 2, PSA 117.86, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)cc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
InChIKey: FYAYMVRGJWVUBF-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 617.79, ALogP 5.76, HBA 5, HBD 4, PSA 118.71, QED 0.18
Compound (SMILES): O=C(CCSCc1ccco1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: IKHVEYBESYFCQS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.95, ALogP 5.01, HBA 5, HBD 1, PSA 71.78, QED 0.51
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LURPQFIBDRQZSN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.07, ALogP 5.48, HBA 7, HBD 1, PSA 108.23, QED 0.24
Compound (SMILES): O=C(CCc1ccncc1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: JREYCZWMTBZGHK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: PGE-2 (EP1 subtype) antagonistic activity as PGE2-stimulated guinea pig ileum muscle strip assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.88, ALogP 4.12, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YRUYOXTUVASEKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.63, ALogP 4.73, HBA 9, HBD 1, PSA 151.37, QED 0.14
Compound (SMILES): CCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: XAZOKVYOPNFGTM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.57, ALogP 4.98, HBA 6, HBD 2, PSA 97.11, QED 0.33
Compound (SMILES): CN(C)C(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)N(C)C)[nH]c2ccccc12
InChIKey: CFTJYIOLGANXGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.69, ALogP 5.49, HBA 4, HBD 2, PSA 72.2, QED 0.3
Compound (SMILES): CCCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: CVMYCJKHRJUCKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.62, ALogP 5.91, HBA 6, HBD 2, PSA 97.11, QED 0.25
Compound (SMILES): CC(=O)NC(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MTTNYIXYAZMASA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 732.93, ALogP 6.18, HBA 6, HBD 6, PSA 147.98, QED 0.07
Compound (SMILES): CCCCOC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: ACDMHLAVMTZWNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 510.56, ALogP 1.53, HBA 11, HBD 4, PSA 199.54, QED 0.2
Compound (SMILES): CCCCCCCCOC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: LGCFACGRJDJIGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 566.66, ALogP 3.09, HBA 11, HBD 4, PSA 199.54, QED 0.15
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: CGEJBZXGNPASAG-GKQHHHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 527.67, ALogP 4.13, HBA 5, HBD 4, PSA 118.71, QED 0.26
Compound (SMILES): CCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: LDAJARNJKWPMIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.65, ALogP 5.95, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TVKRFZVFMKCOQG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.59, ALogP 4.79, HBA 7, HBD 1, PSA 105.48, QED 0.32
Compound (SMILES): CCCCc1nnc(S)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBMNVUGTZQSBCW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.47, ALogP 4.32, HBA 5, HBD 2, PSA 68.01, QED 0.61
Compound (SMILES): CCN1CCc2cc(OC)cc(Br)c2C1Cc1ccccc1O
InChIKey: TYEIZCYTFJEVNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.29, ALogP 4.33, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cc(Br)c2c(c1)CCN(C)C2Cc1ccccc1O
InChIKey: MKINKQXZCCTYOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 362.27, ALogP 3.94, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC(C)c1nc(CN(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C2CC2)cs1
InChIKey: MNDNWXNRVPYSDS-RMFXYIPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 718.95, ALogP 5.8, HBA 9, HBD 4, PSA 145.78, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
InChIKey: FIGQLJMXYIMIGW-NAYUSWPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
InChIKey: VGGVCHNYGPQJAN-NAYUSWPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIKey: BEEQXPRIGOACQA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined against human NK2 receptor in CHO cells using [125I]neurokinin A as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 619.52, ALogP 7.4, HBA 5, HBD 1, PSA 68.5, QED 0.27
Compound (SMILES): COc1ccc(O)c2c1C[C@]1(C)[C@@H](C)CCC3C(C)(C)CCC[C@]31O2
InChIKey: AHDRBWCUVQGBTR-ZPOYMEIESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 344.5, ALogP 5.34, HBA 3, HBD 1, PSA 38.69, QED 0.75
Compound (SMILES): CONC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NOC)[nH]c2ccccc12
InChIKey: BYVXOMRKIJSLRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 498.63, ALogP 4.67, HBA 6, HBD 4, PSA 108.24, QED 0.18
Compound (SMILES): CCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: VWVCVSSJFMXXER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: In vitro ability to inhibit the Dihydrofolate reductase extracted from beef liver.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 566.66, ALogP 3.09, HBA 11, HBD 4, PSA 199.54, QED 0.15
Compound (SMILES): Cc1ccc(NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: DTCIOOIQPABRIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 260.72, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccc(C)cc1
InChIKey: YKAFTOZYPINVBL-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 555.72, ALogP 4.74, HBA 5, HBD 4, PSA 118.71, QED 0.24