lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: TUNZTQDOLCBBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.44, ALogP 3.11, HBA 7, HBD 7, PSA 192.82, QED 0.26
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: DDQBFKNOKOZBQK-NUEBVZBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 4622 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IIBYNOLFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from alpha-1A adrenergic receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
InChIKey: MRVHLQRNOZXZBG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.6, ALogP 6.17, HBA 2, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
InChIKey: DHGIUNURIAYCCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.47, ALogP 3.58, HBA 4, HBD 2, PSA 61.38, QED 0.68
Compound (SMILES): Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: PLBNGKSYVOQQDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 < 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 466.44, ALogP 4, HBA 6, HBD 6, PSA 172.59, QED 0.29
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: HNWYPMQIUVCRED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: YYJWQABXDCUJEF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc2nc(N)nc(N)c2c1
InChIKey: VPSFLLCJENAQMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1
InChIKey: HLNJTVVDWHCOFS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine Trypsin
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.38, ALogP 4.68, HBA 6, HBD 2, PSA 111.7, QED 0.25
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MOSWXYTWKAJKPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 662.7, ALogP 2.78, HBA 8, HBD 6, PSA 211.67, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: CZHXFEWAZCRHGB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 650.64, ALogP 3.33, HBA 9, HBD 5, PSA 225.71, QED 0.07
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: DSRLMHVYLXRMRL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 647.68, ALogP 3.51, HBA 8, HBD 4, PSA 188.64, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZMVGTDSCKLLFQY-STCDOYBBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2003.35
Compound (SMILES): Oc1ncnc2c([C@@H]3N[C@H](CF)[C@H](O)C3O)c[nH]c12
InChIKey: LMKHFYMUIAURNQ-SSJAMWAFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 268.25, ALogP -0.63, HBA 6, HBD 5, PSA 114.29, QED 0.5
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-UNHORJANSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: IXMRLEGHWROJAA-HDTKZREISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 4241.7
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WAJWKUKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZEAPGLAZVMAAGJ-VUOHQMJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: XPPRDCVATUTJON-CJESRSHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Oc1nc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: YPIIDKJUZJKZGT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.47, ALogP 3.96, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1
InChIKey: IKLXDEWOQLCYRB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine Trypsin
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.52, ALogP 3.38, HBA 7, HBD 3, PSA 131.93, QED 0.26
Compound (SMILES): CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGKAPJYBJLXXMX-VBSNWNEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Oc1nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: XSDFIKYRYXOSHQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.46, ALogP 4.23, HBA 4, HBD 1, PSA 49.5, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UFSMQYWCIRNYRR-RDTSJQGISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1927.25
Compound (SMILES): O=C1Nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2C1=O
InChIKey: AXUWVXZRYBGRBW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.47, ALogP 3.52, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MOJPWMWZIJDHNN-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2004.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: COZDBHVKYZXAOU-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1917.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CHCSULASBLFVIO-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1917.26
Compound (SMILES): CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIRAXIKYUCVHAU-VCMPKCBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZMAYVLNGIHEQKO-RMZCCROUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Nc1cc(F)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: AGCOATSSMCKBMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.3, ALogP 4.94, HBA 6, HBD 1, PSA 73.28, QED 0.46
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3O)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: WYGPCAVWWUKTAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.29, ALogP 4.92, HBA 6, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(C)c1
InChIKey: DNJHLGWWUWJPCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.34, ALogP 5.83, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: DDNUPTARUMYNAL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: QABCVDFLEMLVBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-NSHDSACASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1
InChIKey: OCBDDKFBRUAHEL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine Trypsin
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.58, ALogP 4.41, HBA 6, HBD 1, PSA 87.85, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-OXWDOHASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OHIUSFUYXMQZOR-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 910.13, ALogP 1.71, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in binding of [125I]C5a to human polymorphonuclear cells (PMNs)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: ILABISIOLQXNHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.49, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NC1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-NGICGMGXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: HYMUMQCDNRZVGH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.62, ALogP 4.59, HBA 3, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
InChIKey: TUCQRMDCRDMAEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.44, ALogP 3.31, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: SWBRCPNIROZRHF-OXWDOHASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: 50% reduction in myeloperoxidase secretion from human PMNs mediated by 100 nM C5a
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 899.15, ALogP 1.11, HBA 9, HBD 10, PSA 298.04, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZRMQLKNNWJDFPQ-KHVZTQHLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3840.43
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HMUGMCSGKHKDGY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 649.65, ALogP 3.12, HBA 8, HBD 6, PSA 219.87, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 317.43, ALogP 4.03, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CC[S+]([O-])[C@@H]12)OCc1ccccc1
InChIKey: GESCBNXAUSHCBH-KJEPARCNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 441.51, ALogP 0.94, HBA 5, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12)OCc1ccccc1
InChIKey: MKBBOQYCGLQYLG-UEXGIBASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.51, ALogP 1.92, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): Cc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: WIULXZIMZXTPDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4cccc5ccccc45)CC3)cc12
InChIKey: MQMLFEKZQFBZKO-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.68, ALogP 6.66, HBA 2, HBD 2, PSA 34.63, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RAYYDCXAHIVHAC-QVWSBZGRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1915.24
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: FVHLKYRSFYIRKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): CC(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIKey: HKUFTSVTBYJGHT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.4, ALogP 5.41, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: WFWMBUFEDMTUNR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: HLVXCAKKBNEDDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Oc2cc3ccccc3cc2-n2cccc21
InChIKey: AVMJKXRMUNAYOA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.4, ALogP 5.41, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCCC1
InChIKey: YJJMLMACEQCKEM-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.46, ALogP 4.42, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](CC)Cc1ccccc1
InChIKey: QQPGHYGBHVMSNJ-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: IYVHIOLNKLWIGU-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to activate mu opioid receptor in GPI bioassay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 543.72, ALogP 0.91, HBA 7, HBD 5, PSA 156.41, QED 0.33
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: BZYVACJRYZJYKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: CABJFQPQQUDNAL-ZFWWWQNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.41, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: OMHXSAMFEJVCPT-XQOWHXTBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to mutant Protein kinase C delta C1b domain (Tyr8 to Gly)
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 448.51, ALogP 1.07, HBA 8, HBD 3, PSA 130.36, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1cccc(-c2ccccc2)c1
InChIKey: MURSHQSEWWUKLX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.41, ALogP 5.76, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Nc1cc2c(cc1Cl)C(=O)NC1CCN(CCOCCO2)CC1
InChIKey: CEOCEXSTLLSYBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.82, ALogP 1.53, HBA 5, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): COc1cc(N(C=O)CC2CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: KEUSNGFSTRDXNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 402.46, ALogP 1.48, HBA 9, HBD 3, PSA 137.85, QED 0.59
Compound (SMILES): COc1cc(N(C=O)CC2=CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: NWCVRWADTOTHFI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 400.44, ALogP 1.74, HBA 9, HBD 3, PSA 137.85, QED 0.59
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: XOIKMYVDZKDZFH-VXLYETTFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 287.37, ALogP 2.51, HBA 3, HBD 5, PSA 96.29, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21
InChIKey: SLRIULRRADAUHV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
InChIKey: PTWJNRZKGULCMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NVXBRAPCGLNLDM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.42, ALogP 1.69, HBA 9, HBD 2, PSA 138.71, QED 0.57
Compound (SMILES): CCC1=C(OC(=O)N(C)C)c2cccn2-c2ccccc2O1
InChIKey: YGHGFQOXORJSOQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.34, ALogP 3.65, HBA 4, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CC)(CC)Cc1ccccc1
InChIKey: XZCMDNQKSDLSOE-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: KPUKMCAOBYZDQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2OC1=O
InChIKey: JRQPPTMEDCUEQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.42, ALogP 3.52, HBA 7, HBD 0, PSA 87.86, QED 0.35
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1
InChIKey: DWJZGOVYSZIKRC-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against recombinant human cathepsin B was determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.4, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FKOYIUYWMSVYKN-IRXDYDNUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 657.4, ALogP 0.86, HBA 6, HBD 8, PSA 253.65, QED 0.1
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZLZXUNHJWVLGTE-DLBZAZTESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 305.42, ALogP 3.74, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2cc(C)ccc2-n2cccc21
InChIKey: AHLAUUYLWPVRKV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.44, ALogP 5.28, HBA 4, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 168.11, ALogP 1.5, HBA 4, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2cc3ccccc3cc2-n2cccc21
InChIKey: HPELZFVECCLFIV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 396.45, ALogP 5.55, HBA 4, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: YTGKHEDTLHRZGX-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.79, ALogP 4.94, HBA 5, HBD 1, PSA 87.15, QED 0.3
Compound (SMILES): CCN(CC)C(=S)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: LBVSZQDASUWNMZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.51, ALogP 5.34, HBA 4, HBD 0, PSA 26.63, QED 0.56
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: QOPBMVGFMRLORF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 698.12, ALogP 3.86, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(-c3ccccc3)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MATPDXBXMLXXPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 739.78, ALogP 4.88, HBA 9, HBD 5, PSA 208.87, QED 0.06
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: MWRYPYZKRYCCBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 742.58, ALogP 3.97, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: AYPUGIQXANZCKJ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.78, ALogP 4.41, HBA 6, HBD 1, PSA 96.38, QED 0.42
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CC3CCCC(C2)N3C)c2ccccc21
InChIKey: AJHCSFKCWMDCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Efficient 5-hydroxytryptamine 4 agonist in the rat tunica muscularis mucosae
Measurement: EC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.47, ALogP 2.96, HBA 5, HBD 1, PSA 59.27, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 395.46, ALogP 3.41, HBA 7, HBD 1, PSA 79.07, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: ZRMIETZFPZGBEB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding to stromelysin (MMP-3) in the presence of 1-Napthohydroxamate
Measurement: Kd < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.93, HBA 2, HBD 1, PSA 44.02, QED 0.76
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: RRQYZGNDYVEAIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.5, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: DJYTZDSAQZPKOG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 2.5, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): O=C(O)c1cc(Br)cc(-c2ccccc2)c1O
InChIKey: HUQWWRUNBHYQLK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIKey: MTOISCVLJDZFOJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.59, ALogP 6.31, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIKey: ZLGFSOUXPISJIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 396.45, ALogP 5.55, HBA 4, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O
InChIKey: PDVIXLIAXMJOBZ-WNHXZLMMSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 951.04, ALogP 9.14, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O
InChIKey: KONCPTJGCDAFCV-QGQUFCMSSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 894.93, ALogP 7.58, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): Cn1c2ccccc2c2nnc(N)c(-c3cccc(Br)c3)c21
InChIKey: VTUPIDUVNNDPHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.22, ALogP 4.13, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
InChIKey: MBYSTKNEMJZSIK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: The compound was tested for binding affinity against alpha-2D adrenergic receptor, from rat clones.
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 279.81, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4c3CCCC4)ccc2n1
InChIKey: NRQMIDHBGFQNEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.41, ALogP 3.29, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): COc1cc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: IGTKNTAMQRRYRV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CC(C)c1ccc(-c2c3nc4ccc(Br)cc4c-3n[nH]c2N)cc1
InChIKey: LNCAILDJIYKRKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.28, ALogP 5.2, HBA 3, HBD 2, PSA 67.59, QED 0.5
Compound (SMILES): CC1CCN(CCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D (human cloned receptor) in CHO cells using [3H]-5-HT as radioligand.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74