lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XMJBNYSOKJRZET-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FJCTWYALBIKBLC-LCQOSCCDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 519.67, ALogP 2.56, HBA 6, HBD 2, PSA 103.86, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-OMLLRXPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MHGOBLLOTRPPFP-ZAFWUOJLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: KKBPPVVSQKSKNV-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125]NDP-MSH from human MC3receptor expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.61, ALogP 4.11, HBA 6, HBD 3, PSA 90.7, QED 0.28
Compound (SMILES): CCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIKey: CQMHXNWJGFZDKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IGYPEBPDMIHUAF-WAMOPIEASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GEUKDZPKNGZTLF-GGJONWOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIKey: KLHXQTWUUYOBSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE-induced amyloid beta aggregation
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PRTLYDXCKXOAFM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FMKGBFKHXLVLFD-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: DGNQTZLLWXMKLT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.54, ALogP 4.3, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OADUPLVUCDKDJD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1
InChIKey: CSCALARMRWAOKB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYHZBYPKMNZJKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.41, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1
InChIKey: VILIDDZBEXSSLV-JKSUJKDBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.49, ALogP 4.31, HBA 7, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
InChIKey: KPTREEYKORVOGB-ARLHGKGLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.43, ALogP 2.97, HBA 4, HBD 2, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VMHDGEAEYAEKDC-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZURBJDMSPHHJIC-LANXURAOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WSUWAYJJAKDSCO-GGJONWOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VGIVGIXVJZXIDZ-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: DZZKIEPRZCBGHN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 415.54, ALogP 4, HBA 5, HBD 2, PSA 50.18, QED 0.68
Compound (SMILES): CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: KOYKOWFMIFLPJS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.62, ALogP 5.03, HBA 5, HBD 2, PSA 50.18, QED 0.56
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: NYTXFAONXOFVQE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 483.66, ALogP 5.7, HBA 5, HBD 2, PSA 50.18, QED 0.5
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: SLGLZEJKMBCODK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 546.78, ALogP 5.7, HBA 5, HBD 0, PSA 22.19, QED 0.29
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VSZMAQGFUVAACQ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: VPWBEIUMAJCDIT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 4454 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1
InChIKey: XCVQPMMHCHOHBL-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.41, ALogP 4.14, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RTRMUACSBJWYCR-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OKOXMIDOARJMIV-WAMOPIEASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.86, ALogP 4.01, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: NKJJSGYHJDTRAX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.55, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: WVGGRDFFTPHRGU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.55, ALogP 5.06, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUJYERMUJVVLER-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIKey: HIVBATDUVFEJFZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin 2 expressed in CHO cells by FLIPR
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: YLNWZYQQSWHFOP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 443.59, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JOSIKCKIOOITNP-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDNVUDRWHBFBKO-VOVNARLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.44, ALogP 2.61, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JJRHZGGFNFBSQM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.63, ALogP 5.31, HBA 5, HBD 2, PSA 50.18, QED 0.54
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCCF
InChIKey: KDEFFRZENHEKTD-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 607.58, ALogP 5.34, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: HSMWDLAIQGCRBD-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 588.61, ALogP 4.92, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)N1CCCC1
InChIKey: VFJOTTZGMDRNPT-MUUNZHRXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.64, ALogP 5.45, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYPFWCALJLWHML-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Inhibition of eotaxin-induced chemotaxis of rat eosinophils
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: AUNHRXZPYDMERZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1
InChIKey: UZHWIRWAHWQBBD-VQTJNVASSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.56, ALogP 5.61, HBA 7, HBD 0, PSA 74.3, QED 0.35
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CCN3CCCCC3C2)cc1
InChIKey: ZGHFWBDHZZKWSI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.6, ALogP 5.22, HBA 4, HBD 1, PSA 29.95, QED 0.61
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: KKXSDSWMIHFYQS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43711
Assay: Inhibitory concentration against Haemophilus influenzae beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1
InChIKey: XQXBQBIQPQXQQD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.51, ALogP 2.65, HBA 9, HBD 3, PSA 149.71, QED 0.33
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: NONWUVBJQKYHHO-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human Thromboxane A2 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: ZACJTYZXZNARNY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.45, ALogP 3.4, HBA 7, HBD 4, PSA 175.94, QED 0.27
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](O)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YDNXKDCVCHJNPR-DTVLGXAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor subtype expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.78, ALogP 0.4, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1
InChIKey: DZBMWOJXZNLVRL-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43711
Assay: Inhibitory concentration against Haemophilus influenzae beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.24, ALogP 4.9, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): O=C1CCCc2ccccc21
InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 146.19, ALogP 2.21, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XKWVLGMVINJGLP-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human Thromboxane A2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCc1cnc(N2C[C@H](S)CC2CNCc2cc(F)ccc2F)nc1
InChIKey: TZPQMHFSXQOAEF-ZYMOGRSISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration against Neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.49, ALogP 3.37, HBA 5, HBD 2, PSA 41.05, QED 0.73
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: XCYNCNLEMXFZEX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 29.95, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ROOPIYUBEIWTAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platelet-derived growth factor receptor-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.76, ALogP 6.97, HBA 7, HBD 2, PSA 114.91, QED 0.16
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: FOSVMOOLLRITGF-LZYBPNLTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7280 nM (pChEMBL 5.138000011444092)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Serine/threonine-protein kinase Chk2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): COc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: CZACKYMYCASXIR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 3.3, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]-PGE-2 binding to human prostanoid EP1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]-PGE-2 binding to human prostanoid EP1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WJRHOGLBMOCHHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production by RIA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XDLJELQQEILLFZ-URRWLXDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1847.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity for rat melanocortin-4 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1338.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-JUYCQENKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1338.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZSONGANRJTVTCP-FHYJZJLOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1322.52
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: PWVUYOZSIWYFJW-MYBKRMQRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1368.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: LZYYGZAXFMYSBE-UHFDWKIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1388.61
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DCRRHKOGXQUJTJ-VCFUPWAGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1019.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: OODHJMPCOPKKSM-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1339.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ASUAOIWGQADQOH-PYPSSTHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1310.53
Compound (SMILES): CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-VYZFECEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1175.37
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-ABRXVHCYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity for rat melanocortin-4 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1175.37
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]-PGE-2 binding to human prostanoid EP1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MAP/microtubule affinity-regulating kinase 3 (cTak1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 498.03, ALogP 5.9, HBA 4, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): Cc1ccc2ccccc2c1C
InChIKey: QNLZIZAQLLYXTC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(C)c(F)c2)CC2CCC1N2C
InChIKey: ZIXPADCAHDMWPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C(c2ccc(F)c(C)c2)CC2CCC1N2C
InChIKey: JWQGRCSMNJKNOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: YRWKEEDITQJPCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.78, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cc(F)cc(F)c1)N2
InChIKey: BTXOQFKISOWLCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta 1c (unknown origin) after 1 hr by fluorescence based assay
Measurement: IC50 = 0.604 nM (pChEMBL 9.220000267028809)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 2
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79