lovingscience/chembl-v37-raw-activities huggingface dataset:
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 strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2003.35
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 4241.7
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WAJWKUKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.96, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGKAPJYBJLXXMX-VBSNWNEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.46, ALogP 4.23, HBA 4, HBD 1, PSA 49.5, QED 0.71
Compound (SMILES): O=C1Nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2C1=O
InChIKey: AXUWVXZRYBGRBW-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/2C N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1917.26
Compound (SMILES): CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIRAXIKYUCVHAU-VCMPKCBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
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 TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
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 myeloperoxidase secretion from human PMNs mediated by 100 nM C5a
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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/2C N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.49, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
InChIKey: TUCQRMDCRDMAEG-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.44, ALogP 3.31, HBA 5, HBD 2, PSA 81.06, QED 0.77
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
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 TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1915.24
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: FVHLKYRSFYIRKU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity of compound towards human Alpha-1D adrenergic receptor expressed in rat-1 fibroblast membranes
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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)OC1(Cc2ccccc2)CCCCC1
InChIKey: YJJMLMACEQCKEM-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: BZYVACJRYZJYKG-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 = 170 nM (pChEMBL 6.769999980926514)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 (Pro11 to Gly)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 H976Y mutant expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Tested for 5-hydroxytryptamine 3 receptor agonist activity
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 339.82, ALogP 1.53, HBA 5, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: XOIKMYVDZKDZFH-VXLYETTFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 287.37, ALogP 2.51, HBA 3, HBD 5, PSA 96.29, QED 0.24
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
InChIKey: PTWJNRZKGULCMJ-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 = 320 nM (pChEMBL 6.5)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.42, ALogP 1.69, HBA 9, HBD 2, PSA 138.71, QED 0.57
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CC)(CC)Cc1ccccc1
InChIKey: XZCMDNQKSDLSOE-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1
InChIKey: DWJZGOVYSZIKRC-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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 = 26 nM (pChEMBL 7.579999923706055)
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: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.11, ALogP 1.5, HBA 4, HBD 0, PSA 86.28, QED 0.49
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 F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory activity against SH-domain containing phosphotyrosine phosphatase-2 (Tyrosine phosphatase SHP2) was determined
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 698.12, ALogP 3.86, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor from human clone
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
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 acetohydroxamic acid
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), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D 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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
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), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 894.93, ALogP 7.58, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
InChIKey: MBYSTKNEMJZSIK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against Alpha-2B adrenergic receptor from human clones.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 99 nM (pChEMBL 7)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CC1CCN(CCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards 5-hydroxytryptamine 1E receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: VCZPXCAFIGMLIM-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.9, ALogP 5.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
InChIKey: YBJANOUTWRTBDK-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CSc1ccccc1NCC1=NCCN1
InChIKey: YGIWTZGEYHABOR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): c1ccc(-c2ccno2)c(OCc2c[nH]cn2)c1
InChIKey: SZASDYKMOXPMCV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.64, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): c1ccc(-c2ccno2)c(OCC2=NCCN2)c1
InChIKey: QUOSOWBVNOKBLO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 243.27, ALogP 1.72, HBA 5, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Ability to block the alphaV-beta3 integrin binding to vitronectin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): Oc1ccc2cccc(NCc3c[nH]cn3)c2c1
InChIKey: CPPOCROKOZZUJM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.88, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): Oc1ccc2cccc(NCC3=NCCN3)c2c1
InChIKey: KJAQMQNRNCMXLV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 241.29, ALogP 1.96, HBA 4, HBD 3, PSA 56.65, QED 0.77
Compound (SMILES): c1ccc(N2CCCCC2)c(NCc2c[nH]cn2)c1
InChIKey: IIGMRZNQNZVRHU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 2, PSA 43.95, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: JFEAROLAZKGICP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.32, ALogP 2.16, HBA 3, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): CC1=C(C(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)=C3C
InChIKey: DXVLEIZEYHDANR-YZVXDUIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1047.13
Compound (SMILES): CS(=O)(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: SIYVFOFBPDBXEI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP 1.43, HBA 4, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: MCTRZCCYVQDHLM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): c1ccc(-c2ccccc2OCc2c[nH]cn2)cc1
InChIKey: MKCFTZDMTGUFFC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21
InChIKey: FMPKONDQOQSCTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 387.4, ALogP 5.34, HBA 5, HBD 0, PSA 92.46, QED 0.35
Compound (SMILES): c1ccc(-c2cnco2)c(NCc2c[nH]cn2)c1
InChIKey: XHSSQAAKENOPTK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.27, ALogP 2.68, HBA 4, HBD 2, PSA 66.74, QED 0.74
Compound (SMILES): c1ccc(-c2cnco2)c(NCC2=NCCN2)c1
InChIKey: HKSACLQULUKEGB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): O=[N+]([O-])CCO
InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 91.07, ALogP -0.74, HBA 3, HBD 1, PSA 63.37, QED 0.36
Compound (SMILES): CC(=O)OP(=O)(OC(C)=O)Oc1ccc(CC(N)C(=O)CC(=O)CCCCCCNC(CC(=O)NCCCc2cccc3ccccc23)C(=O)O)cc1
InChIKey: WHNDKGHJSGTRIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck SH2 domain binding to biotinylated phosphopeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.79, ALogP 4.98, HBA 12, HBD 4, PSA 217.49, QED 0.05
Compound (SMILES): CN1C2CCC1C(c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)NO
InChIKey: QCOQJYRPDUMCNP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.39, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-YTTGMZPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: The apparent binding affinity against cathepsin S.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JNWFGPWQDUYZIC-VEIFNGETSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.51, ALogP 4.53, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for its ability to displace [3H]L-364718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP9)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine receptor D2
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-BGRUSPQTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against Human cathepsin D
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against dog plasma renin at pH 7.4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Binding affinity against Trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 558.66, ALogP 0.67, HBA 6, HBD 5, PSA 185.99, QED 0.2
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1
InChIKey: XMMCHNWXMDDRGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78