lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(o1)CCCC2c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DOSXLPGCGUQSGK-DTQAZKPQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MOPGFXCFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibitor concentration against Beta-galactosidase from Aspergillus oryzae
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-RAIGVLPGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition constant against Beta-galactosidase from Aspergillus oryzae; Mixed (both competitive and non-competitive)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Concentration that causes 50% inhibition of mammalian alpha-mannosidase (golgi II) was determined in rat liver
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: OUKGIXVCYSGPFV-YHVBFONYSA-N
Target: Cholesterol side-chain cleavage enzyme, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00189
Assay: Inhibition of P450 scc
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIKey: KRIXHIHYAWAVJT-QNRWSGHRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-DDJHWDJXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-LIDAZEJRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CNC2C[C@H](C(c3ccccc3)c3ccccc3)OC[C@@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-NCPLZGKYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): O[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-YDUIRMPASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-BGTNVORWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl
InChIKey: ZEBNDUQLNGYBNL-VEIFNGETSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ABUUWIZJEMSEFP-KYOARWNFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.93, ALogP 1.14, HBA 10, HBD 4, PSA 143.65, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: VAIQCVDAELUCHP-AGUANMGMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 454.92, ALogP 1.48, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-YCTRJVDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidney medulla (AVP-V2) receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: The compound was tested for binding affinity of Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG ligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: FRMZDOIYBVOLRB-CTTKVJGISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in CHO cells using [125I]iodosulpiride
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: HHHAZGZTYBCEPX-QDLRQAPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
Measurement: ED50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.61, ALogP 5.3, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-URFYWOEGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 5 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin 3 receptor in cAMP release assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-STEQJIOHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-LIDAZEJRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-BGTNVORWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-XQFMJXHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIKey: YAZAWKGEFRFMGR-ONEXVHNNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): COc1ccc(CNC2C[C@@H](C(c3ccccc3)c3ccccc3)OC[C@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-ZQWZXOJDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)cc(OC)c1
InChIKey: MYJXITMYZFOWIL-ITNFAHLUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPAR delta
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells assessed as inhibition of 300 uM glycine-induced current by whole-cell patch clamp experiment
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SWFAKCMFQWMXCM-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 307.31, ALogP -0.99, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: YMDRDNRMRZWDNG-INMQOWSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Dissociation constant for rat Nicotinic acetylcholine receptor alpha-7 at 45 pM
Measurement: Kd = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 808.71, ALogP 2.64, HBA 11, HBD 2, PSA 144.3, QED 0.22
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Ability to displace [3H]-Ketanserin radioligand from porcine 5-hydroxytryptamine 2A receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition constant against beta-Galactosidase from Aspergillus oryzae; Mixed (Non competitive and competitive)
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Concentration that causes 50% inhibition of mammalian alpha-mannosidase was determined in rat epididymis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
InChIKey: OUKGIXVCYSGPFV-YHVBFONYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 isozyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ABUUWIZJEMSEFP-KYOARWNFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 488.93, ALogP 1.14, HBA 10, HBD 4, PSA 143.65, QED 0.36
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: FRMZDOIYBVOLRB-CTTKVJGISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptors HEK 293 cell membranes using [35S]GTP gamma-S
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 5 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-URFYWOEGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against human melanocortin 1 receptor in cAMP release assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]Cytisine binding to alpha-4-beta-2 nACh receptor in rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at human PPAR gamma expressed in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration of compound required against human Dopamine D4.2 receptor
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibitor concentration of compound against beta-Galactosidase from Jack beans
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Concentration that causes 50% inhibition of mammalian trehalase was determined in rat intestine
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor in cAMP release assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS2168 from human recombinant adenosine A2A receptor
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 375.43, ALogP 0.34, HBA 9, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition constant against Beta-galactosidase from Jack beans; Mixed (Non competitive and competitive)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Concentration that causes 50% inhibition of mammalian trehalase was determined in porcine kidney
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor expressed in CHO cells
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Concentration that causes 50% inhibition of soluble mammalian alpha-mannosidase in rat liver; NI is less than 50 % inhibition at 1000 uM
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human recombinant androgen receptor expressed in SF9 baculovirus cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [H]dexamethaxone from glucocorticoid receptor in HUH cells
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in T47D cells
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]Cytisine binding to alpha-4-beta-2 nACh receptor in rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)C1CCCCC1
InChIKey: KPFAJJQFWRHIQI-DWAIMSSFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 654.82, ALogP 6.3, HBA 6, HBD 3, PSA 120.44, QED 0.32
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: HIWUQZOVKTUVHW-DKGMKSHISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 572.68, ALogP 5.51, HBA 5, HBD 2, PSA 87.04, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: SOPJYAHWXXWBIB-QFWOEDSFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 29810 nM (pChEMBL 4.53000020980835)
Descriptors: MW 579.72, ALogP 3.72, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-ITOWZWGRSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1
InChIKey: ZAHXKZOKOUSJMC-ACXDTAFXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.6, ALogP 3.17, HBA 4, HBD 1, PSA 47.02, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-OCJGHMAWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)O3)cc1
InChIKey: ISGWUMSRLISZDA-NUNJUMJCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 720.76, ALogP 7.03, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
InChIKey: GBZUPZRZKNXASB-NULUGNBJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 636.76, ALogP 6.49, HBA 6, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O
InChIKey: CHFYKRHHVBHPRB-OJQFFXEZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: XGMQKVJTWVADHD-RLJUXYCZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: MJLMJXYCUJDZRA-CEMVDLCSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: CHFYKRHHVBHPRB-FXRKCPOXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): C[C@@H]1ON(C)[C@H]2C[C@H]3c4cc(-c5cc6ccccc6o5)ccc4CCN3C[C@@H]12
InChIKey: QUCKDEPWPDQQTM-JNHSIYEJSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 28670 nM (pChEMBL 4.539999961853027)
Descriptors: MW 374.48, ALogP 4.65, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-QNBZCSHPSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1
InChIKey: HHORGFBYQNPTJA-AJWNWGNMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15880 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.58, ALogP 5.09, HBA 5, HBD 4, PSA 108.92, QED 0.3
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
InChIKey: KTOLAWMRFLMANX-GBJJYOARSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1
InChIKey: NPXWAHHKOIONJD-UBFVSLLYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.54, ALogP 4.04, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1
InChIKey: BXFZIXJRVHHTCE-BWLKTWDLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 678.34, ALogP 6.45, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: SBCSAGYIHFXSSQ-IEOSBIPESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 643.73, ALogP 5.54, HBA 6, HBD 1, PSA 92.08, QED 0.3
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1
InChIKey: ZGQIYHLNHANHNR-RVMAYGNISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 699.77, ALogP 6.31, HBA 7, HBD 3, PSA 133.33, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: UFWJLXVSBSSXSD-KERYWQKISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 662.73, ALogP 5.13, HBA 6, HBD 3, PSA 128.28, QED 0.31