lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CCCc1nc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ISSSWRVOTBACDP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 611.71, ALogP 5.88, HBA 7, HBD 3, PSA 138.68, QED 0.16
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: MGQJSBZOPBVNER-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.57, ALogP 6.89, HBA 1, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIKey: DZKOOIBPZMGIBF-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.34, ALogP 3.03, HBA 6, HBD 4, PSA 102.92, QED 0.33
Compound (SMILES): Oc1cc2nc(O)c3cc(O)c(O)cc3c2cc1O
InChIKey: DGBGQRANCYITIY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.22, ALogP 1.92, HBA 6, HBD 5, PSA 114.04, QED 0.31
Compound (SMILES): C[n+]1cccc(C(N)=O)c1
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant human NNMT (1 to 270 residues) expressed in Escherichia coli BL21 (DE3) and measured upto 60 mins by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 137.16, ALogP -0.39, HBA 1, HBD 1, PSA 46.97, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2F)cc1
InChIKey: GAMVNGGEXGLJDG-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 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CCNCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: KXJZFAQLRGGYSV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 663.76, ALogP 5.09, HBA 12, HBD 3, PSA 175.78, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCSCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: FCGUSVKFZTVUQB-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 = 1 nM (pChEMBL 9)
Descriptors: MW 681.8, ALogP 5.17, HBA 13, HBD 2, PSA 166.99, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: LICFKTFLYQYXDH-ZIAGYGMSSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 350.42, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: JBXOGQUSYPCSQK-KDOFPFPSSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 418.49, ALogP 0.86, HBA 5, HBD 6, PSA 143.55, QED 0.24
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1
InChIKey: GNHMOHGVWISYSN-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 454.53, ALogP 2.66, HBA 5, HBD 5, PSA 136.46, QED 0.22
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCc1ccccc1
InChIKey: DOJADQQAERAIIA-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 324.47, ALogP 5.3, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: HMUXEUXSOFSFTD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3c(C)cccc3n2)cc1
InChIKey: GMLNZJOXNMNDDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc12
InChIKey: JLIYLESQEZRJMX-GJZGRUSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCC1)C3
InChIKey: ZHYVAHQXIANQII-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 240.35, ALogP 3.12, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccccc12
InChIKey: UDHBHTHWWOQPBW-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 183.23, ALogP 2.15, HBA 0, HBD 1, PSA 19.67, QED 0.52
Compound (SMILES): CCN1c2cc(Cl)ccc2N(C)C(=O)c2cccnc21
InChIKey: BHJPHEXSIGFNTB-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): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(C)no1
InChIKey: SDPJCIUZXKMARF-NBEYISGCSA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.26, ALogP -0.75, HBA 7, HBD 3, PSA 140.57, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-UGKRXNSESA-N
Target: Threonyl-tRNA synthase (SINGLE PROTEIN), Phytophthora sojae
UniProt: G3FIN0
Assay: Inhibition of C-terminal His6-tagged Phytophthora sojae race 1 recombinant ThrRS expressed in Escherichia coli BL21 (Codonplus DE3) assessed as reduction in initial velocity at the step of threonine activation preincubated for 10 min with 4 uM enzyme before threonine addition measured after 30 min by HPLC analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)cc2)cc1
InChIKey: KRWFYGJUXYRKAU-MRXNPFEDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 1.97, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2cccc(O)c2)cc1
InChIKey: KZKZPJIXLDBWRJ-MRXNPFEDSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 1.97, HBA 5, HBD 3, PSA 70.95, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: KJDQVGMYCXBXIU-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 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.34, ALogP 2.93, HBA 8, HBD 4, PSA 146.06, QED 0.18
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)c(C)c1
InChIKey: BVKMXROKPXECOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.6, ALogP 6.29, HBA 4, HBD 0, PSA 29.77, QED 0.33
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCCCC1)C3
InChIKey: GQADRQLOQQESDY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.4, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1
InChIKey: VXXBOZLJRUCYLE-BEFAXECRSA-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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 471.58, ALogP 2.53, HBA 6, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): Oc1cc2c3ccc(O)c(O)c3n(Cc3c(Cl)cccc3Cl)c2cc1O
InChIKey: MVSJQCKSFDKTSZ-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 390.22, ALogP 4.97, HBA 5, HBD 4, PSA 85.85, QED 0.36
Compound (SMILES): CCCCCn1ccc(C(=O)c2cccc3ccccc23)c1
InChIKey: VPBJQDBKZSHCPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for brain CBI receptor was determined
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 291.39, ALogP 5.06, HBA 2, HBD 0, PSA 22, QED 0.46
Compound (SMILES): CCN1c2ncccc2C(=O)N(C(C)=O)c2cccnc21
InChIKey: ZYJMCIOUMFHWMM-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 282.3, ALogP 2.14, HBA 5, HBD 0, PSA 66.4, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-RBBKRZOGSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Apparent Ki for rat Lanosterol 14-alpha demethylase
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: VUCRJVPKFXYFDP-RSXGOPAZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 518.61, ALogP 2.46, HBA 5, HBD 2, PSA 110.26, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: QJYGDLAENIWKNF-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1OC
InChIKey: ONGHLCKTQZMJDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.6, ALogP 5.99, HBA 5, HBD 0, PSA 39, QED 0.32
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCNC(=O)Nc1ccccn1
InChIKey: AHRRXSCSEHTVQL-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.71, ALogP 5.28, HBA 9, HBD 3, PSA 153.66, QED 0.19
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(Cn2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1
InChIKey: NUANNPSQWPDWIN-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 461.5, ALogP 4.5, HBA 7, HBD 4, PSA 119.99, QED 0.29
Compound (SMILES): O=C1Nc2cccnc2N(C2CCC2)c2ncccc21
InChIKey: QMGPHOZRAHZHDC-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 266.3, ALogP 2.73, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1
InChIKey: ZWNQLNNVHMLKBK-GGAORHGYSA-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 484.6, ALogP 1.96, HBA 5, HBD 2, PSA 110.26, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1c2ccccc2Oc2ccccc21
InChIKey: ZGDVDAILXCMSFP-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.55, ALogP 6.99, HBA 2, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): O=C1Nc2cccnc2N(c2ccccc2)c2ncccc21
InChIKey: JVYXWYZLNNIBGM-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 288.31, ALogP 3.51, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12
InChIKey: IJXVHHOSRPNGFG-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 340.39, ALogP 4.94, HBA 3, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1CCCC1c1ccc(F)nc1
InChIKey: KQCRJWUYEISYJL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 180.23, ALogP 1.99, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): O=C(c1ccc(Br)cc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: ORGZHWGWMFNRDV-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.21, ALogP 4.07, HBA 6, HBD 4, PSA 102.92, QED 0.35
Compound (SMILES): Cc1cccc(Cn2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)c1
InChIKey: AWYCIYJEKRPHHB-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.36, ALogP 3.97, HBA 5, HBD 4, PSA 85.85, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: ZGKXGTYTAWZKGP-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 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.4, ALogP 4.64, HBA 4, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1c2ccccc2-c2ccccc21
InChIKey: WHHPNXPKBDVVLQ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.55, ALogP 6.87, HBA 1, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): CCN1c2cc(N)ccc2N(C)C(=O)c2cccnc21
InChIKey: ZUKYCLFDJPLTJI-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.32, ALogP 2.41, HBA 4, HBD 1, PSA 62.46, QED 0.81
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1=CCCc2ccccc21
InChIKey: YAXADFFGIIXIBE-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.52, ALogP 6.08, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCCc2ccccc2)CC1
InChIKey: FQRONIICHHLFKW-RSXGOPAZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.68, ALogP 3.14, HBA 5, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): CCN(CC)c1nc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: OACDZTWEJRHLMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 335.41, ALogP 4.12, HBA 4, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2ccccc2)CC1
InChIKey: WURLDWQYIPYVLC-NOZRDPDXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(C(=O)N(c3ccccc3)c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FKCMDMVCVNAORO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 701.83, ALogP 8.63, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): CCCN1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: OXERMLHLBWPCON-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.33, ALogP 3.22, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCN1C(=O)c2cccnc2N(CC)c2ccccc21
InChIKey: TUQHQPVULWJHQZ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 267.33, ALogP 3.22, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: INAFJGHXLCGHAU-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.96, ALogP 5.86, HBA 2, HBD 1, PSA 28.26, QED 0.48
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: AAYJEWYLPYARLE-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 376.54, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NOC(c1ccccc1)c1ccccc1
InChIKey: WAUNKUDYFSXEIR-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.54, ALogP 6.78, HBA 2, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NOCc1cccc2ccccc12
InChIKey: FFPQTKPQYFYMEZ-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.5, ALogP 6.34, HBA 2, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cccnc21
InChIKey: YCFJZPGDTZVVSM-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.3, ALogP 2.74, HBA 5, HBD 0, PSA 79.58, QED 0.63
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(O)CCc2ccccc21
InChIKey: AZYIJARWIXEWFO-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.51, ALogP 4.89, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1CCCc2ccccc21
InChIKey: BGPLPWJOGBYEMS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.53, ALogP 6.18, HBA 1, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): O=C(CCCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)Nc1ccccc1
InChIKey: WCCFVFLUYLVNMZ-OFNKIYASSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 513.6, ALogP 1.36, HBA 6, HBD 3, PSA 139.36, QED 0.45
Compound (SMILES): CCn1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: YXLFQADORAOUEZ-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 361.23, ALogP 5.24, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GDOLLVJHBJTNPM-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 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 341.37, ALogP 4.34, HBA 4, HBD 2, PSA 79.8, QED 0.58
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCC[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PXHKMVBVVIIYHP-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 725.91, ALogP 7.07, HBA 9, HBD 1, PSA 139.65, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCSc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XZXZTTWHUVBVBC-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 709.91, ALogP 8.05, HBA 9, HBD 1, PSA 116.59, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: IBRQDSKNQMZKID-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 677.8, ALogP 6.75, HBA 9, HBD 1, PSA 133.66, QED 0.11
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: SLVFZAJWNXKXPD-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 705.85, ALogP 7.53, HBA 9, HBD 1, PSA 133.66, QED 0.07
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc([N+](=O)[O-])cnc21
InChIKey: HIPLVVUJJVZLGD-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 299.29, ALogP 2.13, HBA 6, HBD 0, PSA 92.47, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: QLAMRXRDAWDMKO-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 325.37, ALogP 3.13, HBA 5, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: UMLZEJREMDUKPX-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.41, ALogP 3.74, HBA 7, HBD 3, PSA 112.54, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCOC(=O)NCCN)cc3)[nH]c2n(CCC)c1=O
InChIKey: YXVMLIXURJOKDG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.49, ALogP 1.39, HBA 9, HBD 3, PSA 146.26, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)Cc2ccccc2C1
InChIKey: VXHCOUJHVLQNMV-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.6, ALogP 6.79, HBA 1, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CCN1c2ccc(C(=O)OC)cc2N(C)C(=O)c2cccnc21
InChIKey: WAYZVDZHFWJQLW-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.34, ALogP 2.62, HBA 5, HBD 0, PSA 62.74, QED 0.8
Compound (SMILES): CCN1c2cc(NC(C)=O)ccc2N(C)C(=O)c2cccnc21
InChIKey: FVGOWERAAKTYDD-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 310.36, ALogP 2.79, HBA 4, HBD 1, PSA 65.54, QED 0.93
Compound (SMILES): CCN1c2ccccc2N(C)C(=O)c2cc(C(F)(F)C(F)(F)F)cnc21
InChIKey: RPRAZABDWBSLOI-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 371.31, ALogP 4.48, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: BYARTTHGWGIRGS-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.23, ALogP 3.97, HBA 6, HBD 2, PSA 100.51, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1CCc2ccccc21
InChIKey: SGQURWKHASICCK-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.51, ALogP 5.78, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccccc2)n1
InChIKey: JJTDTEOYDJOFKZ-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 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.3, ALogP 6.27, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(=N)N)ccc4O)n2)NC(=O)CN3)c1
InChIKey: DOZWXXUWHDLZMJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: SVPDZVRKFOHCKQ-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 439.3, ALogP 6.22, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): COc1ccccc1-n1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: NVPPSSQYDZGMIQ-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.3, ALogP 6.22, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWMJQHWOCNFKTN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 647.82, ALogP 7.06, HBA 8, HBD 1, PSA 118.89, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCC#CC(=O)N(c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFWBWVOFUGRDSE-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 649.76, ALogP 6.82, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): CCN1c2nc(C)ccc2C(=O)N(C)c2cccnc21
InChIKey: RNPIJLYEIKAEGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cc1ccnc2c1NC(=O)c1c(O)ccnc1N2C1CC1
InChIKey: IUXQNPCHCAMRPU-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 282.3, ALogP 2.36, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): CCN1c2ccccc2N(CF)C(=O)c2cccnc21
InChIKey: VROVGMGODBOTLK-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 271.3, ALogP 3.13, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CN1C(=O)c2cccnc2N(CCF)c2ccccc21
InChIKey: CYQOCCBFPKGCKI-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 271.3, ALogP 2.78, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(=O)N1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: UHNISJATCMSSOQ-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 267.29, ALogP 2.36, HBA 3, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SNSWXSZOGXBFJI-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.64, ALogP 7.98, HBA 2, HBD 2, PSA 50.36, QED 0.2
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCOCc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XTWVUFDZLCSCDX-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 707.87, ALogP 7.48, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: KBTWUZYANYSHQE-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 693.84, ALogP 7.34, HBA 9, HBD 1, PSA 125.82, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BQVHWPHYIQLCCW-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 725.88, ALogP 8.74, HBA 8, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
InChIKey: RBGSBNPRMRNPQE-LWSSLDFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.1, ALogP 1.09, HBA 6, HBD 4, PSA 166.13, QED 0.12
Compound (SMILES): CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cc(Br)cnc21
InChIKey: LIMOIQFYXGBHPB-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.2, ALogP 3.5, HBA 5, HBD 0, PSA 79.58, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: NEIDRYJCPUQFTK-RSXGOPAZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 534.61, ALogP 2.59, HBA 6, HBD 2, PSA 119.49, QED 0.52