lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: ALPCCUVICZDBAU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Oc1ccc(-c2ccc(-c3nnn[nH]3)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: PDARTFMCIDMTES-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase receptor type C-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14761
Assay: Inhibition of CD45 PTP by fluorescence spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.92, ALogP 5.36, HBA 4, HBD 2, PSA 74.69, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)c(Cl)c2)S1
InChIKey: CLYLAPYROSOQCD-AQHIEDMUSA-N
Target: Protein tyrosine phosphatase receptor type C-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14761
Assay: Inhibition of CD45 PTP by fluorescence spectrometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 466, ALogP 6.5, HBA 4, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: NIUGYYNSDFVJFJ-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 375.23, ALogP 1.9, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: XXJIUIJJTWMURB-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.22, ALogP 3.7, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccccc2Cl)[C@@H](c2ccccc2Cl)O1
InChIKey: SCAKDJFKHIJTNR-LQAWEQHXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.22, ALogP 3.7, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1
InChIKey: PKQIINYYWQVQMM-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.31, ALogP 2.67, HBA 3, HBD 2, PSA 49.69, QED 0.92
Compound (SMILES): COc1ccc([C@H]2O[C@@H](CO)C[C@]2(O)c2ccc(OC)cc2)cc1
InChIKey: WZFCMGRPDNADRU-QRVBRYPASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.38, ALogP 2.41, HBA 5, HBD 2, PSA 68.15, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2O[C@@H](CO)C[C@]2(O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: JCFNNKJKTGOFNG-LZQZEXGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 1.2, HBA 7, HBD 2, PSA 117.97, QED 0.74
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: XIGDSDXHJVSFBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 358.45, ALogP 3.94, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: CLAIXBYIEGGFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: CKIMQGCGMNRLMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.5, ALogP 3.96, HBA 6, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: FBMFLCCMSCORDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.34, ALogP 5.25, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1
InChIKey: SELNPJHTVVHETF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.34, ALogP 5.25, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NC3CCCCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: HOAIFTWDCHXJRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 417.51, ALogP 4.89, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: FDSVRRAVMKJSOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.35, ALogP 6.18, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: VYMXAIGTLQIBJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 592.65, ALogP 3.43, HBA 8, HBD 4, PSA 160.84, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: KAUOFSPAZHOZNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 620.7, ALogP 4.21, HBA 8, HBD 4, PSA 160.84, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: WQEXKULWDFFZMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: AKCXCZPEESTMSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 379.46, ALogP 5.68, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: TYCNNHYQIMKBSE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 65.02 nM (pChEMBL 7.190000057220459)
Descriptors: MW 648.76, ALogP 4.99, HBA 8, HBD 4, PSA 160.84, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: YOWUFRPYSNTMAB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.78, ALogP 5.38, HBA 8, HBD 4, PSA 160.84, QED 0.08
Compound (SMILES): COc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DSSMWRUERDOSAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.46, ALogP 5.08, HBA 5, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: ZVKRWCLJXKVUHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 676.81, ALogP 5.77, HBA 8, HBD 4, PSA 160.84, QED 0.07
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: MQMONLGSMOKNDI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 15.43 nM (pChEMBL 7.809999942779541)
Descriptors: MW 690.84, ALogP 6.16, HBA 8, HBD 4, PSA 160.84, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIKey: KKSMUGCWBYJZHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 44.01 nM (pChEMBL 7.360000133514404)
Descriptors: MW 718.89, ALogP 6.94, HBA 8, HBD 4, PSA 160.84, QED 0.05
Compound (SMILES): CCCCCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: XRYIVQBJVKPLSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 346.43, ALogP 3.2, HBA 4, HBD 2, PSA 80.42, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)OCCCCCCCCCOC(=O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UTHHEYKEDWJWGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.64, ALogP 5.6, HBA 6, HBD 2, PSA 106.72, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: DJSZETHZOHXEBC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.63, ALogP 4.63, HBA 4, HBD 4, PSA 108.24, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCCCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: KZBZGFPPEMRULN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 546.71, ALogP 5.8, HBA 4, HBD 4, PSA 108.24, QED 0.13
Compound (SMILES): NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
InChIKey: ZNMNDDBPIVAUGG-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 330.3, ALogP 0.04, HBA 9, HBD 3, PSA 153.18, QED 0.57
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: ASDUQZMMSYNGOP-FBZFJNBBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 639.86, ALogP 2.42, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): Cc1nc(CNC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: HVXRCOUKAWTMKX-CXVOGFMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 706.91, ALogP 2.81, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: VBTSWTACQXLTDG-MOBIUZRASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 687.9, ALogP 3.21, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 701.93, ALogP 3.77, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: GUIKWSZIYUANFW-KKESWQSKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 717.93, ALogP 2.74, HBA 8, HBD 6, PSA 194.24, QED 0.14
Compound (SMILES): Cc1nc(C(C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: RRHAZHLISKDKSA-QEOYOADQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 720.93, ALogP 3.38, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Br)o1
InChIKey: VGONJXTWHVKZHB-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
InChIKey: WYLBFGSFUXMEGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.46, ALogP 6.01, HBA 7, HBD 3, PSA 135.95, QED 0.24
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F
InChIKey: KVUNDLUZGWMUCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.31, ALogP 4.35, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 667000 nM (pChEMBL 3.1760001182556152)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human Androgen receptor expressed in COS-1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3
InChIKey: HCKPGGWJHITMIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 270.21, ALogP 2.35, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: KTEIFNFDVGVKDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.24, ALogP 2.38, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NC1CC(=O)NCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3N(C2)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MHFMUYCJCSUWNC-BKIWGLARSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 991.16, ALogP 1.07, HBA 10, HBD 9, PSA 302.78, QED 0.1
Compound (SMILES): CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: RZXFACZHKGAOSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 298.26, ALogP 2.77, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NPFHMLKIPLUNCB-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 971.17, ALogP 0.93, HBA 10, HBD 10, PSA 311.57, QED 0.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YJSCYTGISHMZRZ-YARXSHIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.11, ALogP 0.15, HBA 10, HBD 10, PSA 311.57, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PCGQXGZEUOKRTI-UFBDBFPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.77, HBA 11, HBD 11, PSA 354.66, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHBPPOWTUUXTPO-UFBDBFPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 947.06, ALogP -1.17, HBA 11, HBD 11, PSA 348.87, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ITSLPEXBHSKVAT-YARXSHIWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.12, ALogP -0.91, HBA 11, HBD 11, PSA 337.59, QED 0.08
Compound (SMILES): CCCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: YEEZJFNRRUIYNH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 312.29, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: CPGUJERDXYYCGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIKey: DKTPAKMQCCCINA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1
InChIKey: HDJRNXPOUGPQHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.3, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3Cc1ccccc1
InChIKey: MOROQHBVBKVSID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 360.33, ALogP 3.95, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCC1CN(C)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: BMFVUFSXGVILAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: LLGNUOUFJSRIQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: IQQRIPUVKLNOMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O
InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.43, ALogP 2.24, HBA 6, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O
InChIKey: QPRAFCFDOZPSSH-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.36, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(F)cc2c1=O
InChIKey: XMOSOHDOZCRMML-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O
InChIKey: LGQVNFUOFPCSSQ-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QJJOXXVAGXAPNM-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1010.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OTHFWXHVFSKNEO-OFDRTADWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.15, ALogP 0.27, HBA 11, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HROUSAHWAGUIEV-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 999.57, ALogP 0.86, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3s2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UFXCUJHBSHRVLN-KDCMLNRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1049.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)C[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ORPOIIFPKJKKPO-AGLBDDBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1040.24
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): C[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(Cl)ccc2c1=O
InChIKey: IPGJEBMBCSCKBX-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(Cl)cccc2c1=O
InChIKey: OBBPMZQSYHHZLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIKey: CCCCRDFOGIQSFC-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.32, ALogP 3.55, HBA 6, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O
InChIKey: SNDYOAGMAZLRJN-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.33, ALogP 3.01, HBA 6, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1
InChIKey: KEHDIZISMAQBKX-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F
InChIKey: QYOZNVCKISSENR-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.45, ALogP 2.39, HBA 7, HBD 1, PSA 97.17, QED 0.71
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC
InChIKey: PHJKYNSEJIZCAD-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.49, ALogP 2.26, HBA 8, HBD 1, PSA 106.4, QED 0.68
Compound (SMILES): COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCCC(N)C3)nc12
InChIKey: CWYRIAXMURYWCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O
InChIKey: SUVWKEOODLERME-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.53, ALogP 2.22, HBA 8, HBD 1, PSA 100.41, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZWUGIRDPPFGGRP-GTBIJRGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMWUMBJXBBEAOE-OKXJKXJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1004.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CSAAROGXESUOJG-CQPWUTEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.12, ALogP -0.09, HBA 11, HBD 11, PSA 331.8, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RPEWMIBIBXXDGC-IQSCWYJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 955.09, ALogP -1.07, HBA 11, HBD 11, PSA 340.25, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-QJUMOFSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KCCNZMWUXYDOPS-FYYCEQFTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1009.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31
InChIKey: DOFXICUQEPDFKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): OC[C@@H]1[C@@H]([C@H](O)c2ccc(O)c(O)c2)CO[C@@H]1c1ccc(O)c(O)c1
InChIKey: XRDXBFUYROIFCX-FVEFGIFQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 348.35, ALogP 1.54, HBA 7, HBD 6, PSA 130.61, QED 0.46
Compound (SMILES): Oc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(O)c2)cc1O
InChIKey: OQSOTSIYXPYTRE-VVDPLQPHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=C1O[C@H](c2ccc(O)c(O)c2)[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]12
InChIKey: DFZNKMAEHVZMHR-YQMWTZAJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 344.32, ALogP 2.11, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Binding affinity to Spodoptera frugiperda (fall armyworm) EcR
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1c(N2CC[C@@H](C3(N)CC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChIKey: ZLICIITZJTYKAQ-DIOULYMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: Ki = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.44, ALogP 2.31, HBA 6, HBD 2, PSA 97.79, QED 0.8
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human purified recombinant DHODH
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: LUYFASFFIVFGLF-STZFKDTASA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.05, ALogP 5.77, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC
InChIKey: HGLNYPLOLMJFGU-SILNSSARSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.64, ALogP 5.5, HBA 6, HBD 1, PSA 76.07, QED 0.22
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C=O)cc3)SC2=S)cc1
InChIKey: ZKJNLSDUPCPGTE-YBEGLDIGSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1
InChIKey: HRAFGHWKNFRMCY-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.5