lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WWFOGBARRXMOAO-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.44, ALogP 2.3, HBA 7, HBD 5, PSA 161.74, QED 0.34
Compound (SMILES): Cc1nc2cc(Cl)ccc2[nH]1
InChIKey: NICFDLORAOTXMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 166.61, ALogP 2.52, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): Cc1nc(O)c2cc(CSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MKCRSFFMTBCMRN-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.49, ALogP 2.98, HBA 7, HBD 4, PSA 149.71, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-GUYCJALGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C1CCCCC1
InChIKey: OQUAHLCOZXYCKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.57, ALogP 5, HBA 9, HBD 0, PSA 94.45, QED 0.39
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(O)ccc3O[C@H]2C1
InChIKey: YJSKGKXTENWDAY-HOTGVXAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN(CCC)CC1CCc2ccc3[nH]ccc3c2C1
InChIKey: KCNLBXIMJJIDHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 1 hr by scintillation counting assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): COC(=O)c1nc(O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: VCYNRZGDEXCOND-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.43, ALogP 3.44, HBA 9, HBD 1, PSA 105.57, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C1CCCC1
InChIKey: HACAFFGPXWOQBQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.54, ALogP 4.61, HBA 9, HBD 0, PSA 94.45, QED 0.42
Compound (SMILES): CCCCN(CCCC)CCCOc1c(OC)cc(-c2cn3cccc(C)c3n2)cc1OC
InChIKey: UBOYLMALSDHCFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.63, ALogP 6, HBA 6, HBD 0, PSA 48.23, QED 0.28
Compound (SMILES): CC(=O)N1C[C@H](CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: KFCRNEWAGNYPCY-QYZOEREBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.98, ALogP 1.2, HBA 4, HBD 3, PSA 130.88, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1
InChIKey: LWHRQCDZIRQSAN-KAYWLYCHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.63, ALogP 4.26, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1C
InChIKey: OYARGMHZFFWKLT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.6, ALogP 6.29, HBA 4, HBD 0, PSA 29.77, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)CCCC[C@H](C)NC[C@H](O)COc2cccc3ccccc23)cc1
InChIKey: GYGLUIKOLCBIDX-URXFXBBRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 434.58, ALogP 5.07, HBA 4, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(O)c3)C(=O)CC12
InChIKey: VGNCKRZLUHVQGZ-BQCMWAFGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.64, ALogP 3.82, HBA 6, HBD 4, PSA 144.07, QED 0.36
Compound (SMILES): CC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)COc1cccc2ccccc12
InChIKey: MZPZPLOHGVBKAT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 488.55, ALogP 5.78, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)CCCCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: MHHCJOYFYLUHFU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.57, ALogP 3.87, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): Oc1cc2[nH]c3c(O)c(O)cc(Br)c3c2cc1O
InChIKey: DXWSNAMLCDXRDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.1, ALogP 2.91, HBA 4, HBD 5, PSA 96.71, QED 0.41
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccn1
InChIKey: HYGHKRXESWZJHZ-JPYJTQIMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 479.58, ALogP 2.51, HBA 5, HBD 5, PSA 136.21, QED 0.2
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1F
InChIKey: SOCFAPJBKSNKPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.35, ALogP 1.89, HBA 6, HBD 1, PSA 104.53, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(O)CCCc2ccccc21
InChIKey: BWMTYGJLJLEQSJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.53, ALogP 5.28, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1
InChIKey: YUPQCEGDWHZIJW-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 482.59, ALogP 2.16, HBA 6, HBD 5, PSA 141.14, QED 0.14
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1Cl
InChIKey: HAHUTJAVRAAKRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.81, ALogP 2.41, HBA 6, HBD 1, PSA 104.53, QED 0.75
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: JDMFTWAPUFJSGW-QWRGUYRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 345.83, ALogP -0.66, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCn4ccnc4)cc3)nc12
InChIKey: SJSFKHIUFCTMMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 3.98, HBA 5, HBD 0, PSA 44.35, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCCC[C@@H](C)NC[C@H](O)COc2cccc3ccccc23)cc1
InChIKey: GYGLUIKOLCBIDX-QPPBQGQZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.58, ALogP 5.07, HBA 4, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(O)c3n2)cc1
InChIKey: IUAMCFKBIUDPDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.55, ALogP 5.38, HBA 5, HBD 1, PSA 50, QED 0.42
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: VJILEYKNALCDDV-OIISXLGYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1
InChIKey: SMZZZWJJIWYSNC-DVECYGJZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 494.59, ALogP 2.82, HBA 5, HBD 6, PSA 143.55, QED 0.17
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1COc2ccccc2C1
InChIKey: OPBNMMCQZJQAKW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.48, ALogP 5.06, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12
InChIKey: UMQUQWCJKFOUGV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 279.34, ALogP 0.98, HBA 4, HBD 4, PSA 90.14, QED 0.66
Compound (SMILES): CCCCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2OC)c(F)c1
InChIKey: QNGALSSOBDBQON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 707.86, ALogP 8, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QKNPCCKKMYTRGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 679.81, ALogP 7.08, HBA 9, HBD 1, PSA 125.82, QED 0.13
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCN2C(=O)c3ccccc3C2=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HEMRWRORJFHTRV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 746.86, ALogP 6.56, HBA 10, HBD 1, PSA 153.97, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: FNOSMWSPVAMRRG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 732.83, ALogP 6.17, HBA 10, HBD 1, PSA 153.97, QED 0.11
Compound (SMILES): COc1cccc2c1CCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C2
InChIKey: DBODTVOBTMFLHW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.53, ALogP 5.62, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: QZRDSGNFNCBFPU-HXOBKFHXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.59, ALogP 2.95, HBA 5, HBD 6, PSA 152, QED 0.14
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1
InChIKey: VLXVDCUOGONTFV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.41, ALogP 2.71, HBA 8, HBD 4, PSA 137.06, QED 0.37
Compound (SMILES): CCc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: NPFSJHMTRJMHMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 344.39, ALogP 2.31, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): Cc1cccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)c1
InChIKey: VDJKUOJXTDRTKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(-c2ccccc2)no1
InChIKey: ZODKVUAJGZFKTD-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.33, ALogP 0.61, HBA 7, HBD 3, PSA 140.57, QED 0.73
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(O)c2)cc1
InChIKey: IKWNOWRJVHSTAK-CQSZACIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.38, ALogP 1.68, HBA 6, HBD 4, PSA 91.18, QED 0.41
Compound (SMILES): CCOC(=O)N1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: QRUSILKYLDHZEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 2.97, HBA 4, HBD 0, PSA 62.74, QED 0.81
Compound (SMILES): CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCCC2=O
InChIKey: DVVYOMPMEOUSAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of Cytochrome P450 19A1
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 316.44, ALogP 4.36, HBA 3, HBD 1, PSA 54.37, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCc2ccccc2C12CCCC2
InChIKey: NHUWZNCFCIPCMG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.6, ALogP 6.88, HBA 1, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): CCN1c2ccc(CNC(=O)C(C)(C)C)cc2N(C)C(=O)c2cccnc21
InChIKey: FFLOBJBVPWJYSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 3.49, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): C=CCN1C(=O)c2cccnc2Nc2ccc(Cl)cc21
InChIKey: OSPOSCDADJEQQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.73, ALogP 3.62, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2-c2ccccc2)c(C)c1
InChIKey: QWCPXRJTQSFQIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.51, ALogP 6.43, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: MGXJLOSAFVXSRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1
InChIKey: UASMIDABFKGBFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.42, ALogP 4.6, HBA 6, HBD 4, PSA 102.92, QED 0.36
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)n1c2cc(O)c(O)cc2c2c(Br)cc(O)c(O)c21
InChIKey: OIWBRMBUCIORMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.21, ALogP 5.09, HBA 6, HBD 4, PSA 102.92, QED 0.28
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: BSVHHTYZJHWTDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.31, ALogP 4.32, HBA 6, HBD 4, PSA 102.92, QED 0.35
Compound (SMILES): CCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C)C(C)C
InChIKey: DUTCXSHILPDZPT-XQEBEITKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.9, ALogP 4.98, HBA 5, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2cccc3[nH]c(O)nc23)cc1
InChIKey: JRMZXBLICUKXNC-CQSZACIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.41, ALogP 1.85, HBA 6, HBD 4, PSA 99.63, QED 0.44
Compound (SMILES): CCN1c2ccc(CN)cc2N(C)C(=O)c2cccnc21
InChIKey: SZGWHRPEDQDLTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 2.29, HBA 4, HBD 1, PSA 62.46, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)N(C)C(=O)c1cccnc1N2CC
InChIKey: ULGJRFORTDIWQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 3.31, HBA 4, HBD 0, PSA 56.75, QED 0.85
Compound (SMILES): CCN1c2cc(C(=O)c3ccccc3)ccc2N(C)C(=O)c2cccnc21
InChIKey: VOSMLBUQQZKIIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.41, ALogP 4.06, HBA 4, HBD 0, PSA 53.51, QED 0.66
Compound (SMILES): CCN1c2ccc(Cl)cc2N(C)C(=O)c2cccnc21
InChIKey: FQLNOSMPZRXCRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.75, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCN1c2ccc([N+](=O)[O-])cc2N(C)C(=O)c2cc(Br)cnc21
InChIKey: IRVVTFSQPQKIJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.2, ALogP 3.5, HBA 5, HBD 0, PSA 79.58, QED 0.59
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N3CCN(C(=O)N4C(=O)[C@H](CC5CCNCC5)[C@H]4C(=O)O)CC3)cc2)cc1
InChIKey: DMJCCJIRQUBORK-IHLOFXLRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 588.75, ALogP 4.66, HBA 5, HBD 2, PSA 110.26, QED 0.31
Compound (SMILES): COC(=O)C(Cc1ccccc1)N1C(=O)CC2C(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: MEVBGKDSBORGRF-NWSXLFDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 631.73, ALogP 3.69, HBA 7, HBD 3, PSA 150.14, QED 0.31
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: NNLKMQXTQXTMET-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1
InChIKey: FNRRTPCWYWKARV-VGSWGCGISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCO
InChIKey: QCPAJDRNULDARS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.58, ALogP 4.06, HBA 8, HBD 2, PSA 119.87, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C)C(C)C
InChIKey: YDVBUHNKHQLBCZ-PWYSEMTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.77, ALogP 3.03, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): CN(C)CCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: NVQQPFHYIOOQAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CN(C)CCCSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: MRBGUWVSIXXHDV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.46, ALogP 4.34, HBA 4, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): c1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: AWMGMAZKFOTOHY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 7.18, HBA 3, HBD 0, PSA 25.78, QED 0.23
Compound (SMILES): CCN1c2ccc(C(N)=O)cc2N(C)C(=O)c2cccnc21
InChIKey: OFUYHTFYKOZVFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 296.33, ALogP 1.93, HBA 4, HBD 1, PSA 79.53, QED 0.92
Compound (SMILES): Cc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CCNCC4)[C@H]3C(=O)O)CC2)c1
InChIKey: OSOVTHSUTDEIKI-IRLDBZIGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.57, ALogP 1.49, HBA 5, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: LAQSJOKUMHQITR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 370.41, ALogP 4.95, HBA 4, HBD 2, PSA 76.14, QED 0.53
Compound (SMILES): COc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CCNCC4)[C@H]3C(=O)O)CC2)c1
InChIKey: TUUQUGIFKQSJSD-IRLDBZIGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.57, ALogP 1.19, HBA 6, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccnc1
InChIKey: BOHIPQBVCFMFFK-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): CN1CCC(Oc2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: GPUMIJSCGJDVBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 319.41, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CN(C)CCCOc1nc(-c2ccccc2)nc2ccccc12
InChIKey: IYPFGLILNVSZHP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.63, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KGDUUDYFIMNABS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.66, ALogP 8.09, HBA 1, HBD 2, PSA 41.13, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCc1ccc2ccccc2c1
InChIKey: SOIHAKJVDUXWEA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 374.53, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCCc2ccccc21
InChIKey: ULHYLAVANVEFHU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.51, ALogP 6.13, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3[nH]cc(Cl)c23)cc1
InChIKey: QAUQDDYMIUOZRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Compound was evaluated for inhibition against human carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): Oc1cncc(N2CCCNCC2)c1
InChIKey: MJRZXRNJFQLHHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 193.25, ALogP 0.59, HBA 4, HBD 2, PSA 48.39, QED 0.68
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIKey: PJVJLPSYNZOOCE-JWQCQUIFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 475.59, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): C1=C(c2cccnc2)CC2CCCC1N2
InChIKey: VUROYLWVIMGNBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 200.29, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COCCOc1cncc(N2CCCNCC2)c1
InChIKey: SIPSUTQRUBWRRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 251.33, ALogP 0.91, HBA 5, HBD 1, PSA 46.62, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(C)C(=O)c1c(C)cc(C)nc1N2C
InChIKey: IPJUAYYDBAAITI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.36, HBA 3, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CCN1c2cc(C(F)(F)F)cc(Br)c2N(C)C(=O)c2cccnc21
InChIKey: POYPRRVGCSBGMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.2, ALogP 4.61, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CCN1c2cc(C(F)(F)F)cc(Cl)c2N(C)C(=O)c2cccnc21
InChIKey: AFCUXPVAIWIPIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.75, ALogP 4.5, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cccs2)c(F)c1
InChIKey: GZYGFQFOMPTHIF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 703.86, ALogP 8.16, HBA 9, HBD 1, PSA 116.59, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2cccs2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GVBCDDWHWJXZHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 731.91, ALogP 8.8, HBA 9, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2Oc2ccccc2)c(F)c1
InChIKey: LKUWPBMJUJRUDE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 727.86, ALogP 8.62, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)C(C)(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LTHDVPBTMSEPHD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 733.9, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIKey: FFEXFXFAIZBMGO-BWKNWUBXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 551.64, ALogP 2.8, HBA 6, HBD 6, PSA 161.65, QED 0.1
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2ccccc21
InChIKey: IUMRYNUBZSCOQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.32, ALogP 3.43, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCc2ccccc21
InChIKey: FDQZNMHCORFLBS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.48, ALogP 5.74, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCN1c2cc(C)c(C)cc2N(C)C(=O)c2cccnc21
InChIKey: QVBCGVSBAZFFCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: GRDGNNDMWJNVER-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 478.16, ALogP 7.52, HBA 3, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: URVVMIUWONGKFU-IAGOWNOFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1
InChIKey: GHHGHECKSJIOSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 334.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: SFLNPNDXGQBNLC-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ISBKHBKPWXJLKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.34, ALogP 2.93, HBA 8, HBD 4, PSA 146.06, QED 0.18
Compound (SMILES): Oc1cc2nc(O)c3c(O)c(O)ccc3c2cc1O
InChIKey: ZXJHTYLAPAVWGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.22, ALogP 1.92, HBA 6, HBD 5, PSA 114.04, QED 0.31
Compound (SMILES): Cc1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NUDDJTVUTAHDEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.25, ALogP 3.36, HBA 5, HBD 1, PSA 95.3, QED 0.73
Compound (SMILES): CCN1c2cc(Cl)c(Cl)cc2N(C)C(=O)c2cccnc21
InChIKey: SJNMBQBKAJVHAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.19, ALogP 4.14, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChIKey: AOPYXKATLYBNDC-IERDGZPVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.56, ALogP 2.81, HBA 4, HBD 5, PSA 123.32, QED 0.29
Compound (SMILES): C[N+](C)(C)Cc1ccc(Cl)nc1
InChIKey: SEFRABKAWMPHKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 185.68, ALogP 1.94, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OFIZOTOQCJTVRO-UTKZUKDTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.58, ALogP 3.06, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2ccccc21
InChIKey: LDLKWBJEWKXLON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 238.29, ALogP 3.04, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN1c2ccc(C)c(C)c2N(C)C(=O)c2cccnc21
InChIKey: VIKCADRKXGMLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CC(=O)N1c2cc(C)c(C)cc2N(C)C(=O)c2cccnc21
InChIKey: JHECFKBIUJRHFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.34, ALogP 2.97, HBA 3, HBD 0, PSA 53.51, QED 0.75