lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1
InChIKey: NDUKSSFKHVGCNM-CABCVRRESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: BLPMBDMRCJRRQE-SJORKVTESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 3285 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.56, ALogP 4.37, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CCOC(=O)C(Sc1nnc(COc2ccc(CC)cc2)n1CC)C(C)C
InChIKey: RNCJWHBQJOYSEG-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.54, ALogP 4.12, HBA 7, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIKey: OZCGPVBNRJKAGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.82, ALogP 2.73, HBA 6, HBD 1, PSA 113.05, QED 0.73
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(NC(C)=O)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RURMBSCVCKOVLA-CWLDZYDQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.72, ALogP 6.33, HBA 4, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): C/C=C1\C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: YIGOKHBZLOAEQX-IRBKXZKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.48, ALogP 3.54, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ncccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NROVVWMGTIZNGL-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
InChIKey: FGQLPUTYZYTKLO-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 272.33, ALogP 3.19, HBA 4, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): CNc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MOOQXTUPPQCLBO-NTRGXQNNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.57, ALogP 3.51, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): Cc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PUZGAVBRJNMHLD-XUEBXJBISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 529.77, ALogP 6.02, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: WXFURHRZZPXAMP-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 340.39, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(c1ccccc1)[C@H]1CCNC1
InChIKey: OOCIRVSPZDCFHT-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.44, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CNCCC(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: DASUUHWEMHDMII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cc1nc(CN[C@H]2CC[C@@H](F)C2)c(C(C)C)n1-c1cc(F)cc(F)c1
InChIKey: WXGFDISGDAGZCW-CJNGLKHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 351.42, ALogP 4.56, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1
InChIKey: STJLGGUWJOEIHR-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O
InChIKey: TXYKBKYDFZQOCB-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.35, ALogP 1.39, HBA 5, HBD 3, PSA 76.38, QED 0.78
Compound (SMILES): c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1
InChIKey: RNLDMCBNMHSZQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 322.48, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: MJFVZGPGHHUVND-NSGJQZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.73, ALogP 3.21, HBA 7, HBD 5, PSA 167.43, QED 0.13
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: NCZYIAFSLYVJAE-MHDHXZMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 638.77, ALogP 3.38, HBA 7, HBD 5, PSA 170.51, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: JVFSODOWYPUPIV-QHDHUYINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1023.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: YMUGYNHZXSBYNF-LENAEUCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced contraction
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 615.73, ALogP 4.32, HBA 6, HBD 4, PSA 141.41, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZIMPGYQGJRODH-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 662.79, ALogP 3.37, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): Fc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: WOINXFXWLFAPBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YXBAJJFUPMTDTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1
InChIKey: ZTCQDGJUOYNCFZ-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.93, ALogP 4.95, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CN1CC[C@]23Cc4c(c5ccccc5n4C)C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: WDTIJGFXRJTCSB-DNQXCXABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.49, ALogP 3.8, HBA 3, HBD 1, PSA 28.4, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]13Cc4ccc(O)cc4[C@@]1(CCN(CC1CC1)C3)C2
InChIKey: LQHRHNDCEDJKTF-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.55, ALogP 4.58, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): CNC[C@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WSCVZUBPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CNC[C@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-AEFICSSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-OJXRBHSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1357.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-OYXSMKKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1301.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZIIXOXVBEACGII-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 7714.29 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.48, ALogP 3.03, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1
InChIKey: RRAGUTZCGCIMCD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 428.6, ALogP 3.84, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: PLHNFKKCQTYEQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: DGCSBHYGDCRAOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nc1
InChIKey: OVUZIHBRMGWZRW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(NC(=O)c2ccccc2)s1
InChIKey: PGJTVOPRVYITGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 317.32, ALogP 2.23, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1
InChIKey: AYEYSXMZCARQKR-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 293.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: IECSQLKWZBEUGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(O)nc2)c2ccc(F)cc2)cc1
InChIKey: MZFCKIHKZFJAOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.49, ALogP 3.28, HBA 5, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)oc2ccccc12
InChIKey: HILDNLJIJXAVHA-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.4, ALogP 4.08, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-QHCPKHFHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 5094 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C1/C(=N\O)c2c(-c3cccc(F)c3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: GCWWAAFCFSUIPT-QLYXXIJNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.39, ALogP 4.22, HBA 5, HBD 1, PSA 71.36, QED 0.51
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FSQFFCPJTDFOAN-CDHBEYIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): Nc1cccc2c(N)cccc12
InChIKey: KQSABULTKYLFEV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 158.2, ALogP 2, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)C2CCOC2)cn1
InChIKey: BHISFTTUXYIFHJ-HHHQVPQRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 = 12657 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.63, ALogP 2.22, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C
InChIKey: LRTCMCOMQSPFJT-PUHATCMVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.66, ALogP 2.89, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): Cc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIKey: JEALQGSCFFCFEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARbeta expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.45, ALogP 4.33, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: JCFJQIHDZHHMQT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.31, ALogP 1.9, HBA 3, HBD 1, PSA 57.58, QED 0.78
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1
InChIKey: TZAVEMGJPFYKKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1
InChIKey: LCXRMOKMNODMLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.66, ALogP 6.01, HBA 5, HBD 2, PSA 67.12, QED 0.28
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: WCUGRBUGWLSTAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.5, ALogP 4.31, HBA 6, HBD 1, PSA 100.67, QED 0.44
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@H](CO)c1ccccc1
InChIKey: SABBBCPABFDZNM-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 486.54, ALogP 4.49, HBA 4, HBD 3, PSA 69.53, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)NC(=N)NCc2cccc3ccccc23)CC1
InChIKey: JRLJFLWPLMJTPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.51, ALogP 3.4, HBA 4, HBD 3, PSA 80.69, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: GICQKQBMZRXJLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 400.55, ALogP 2.68, HBA 3, HBD 3, PSA 85.29, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: RZOIHDCWNBLLNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.6, ALogP 3.46, HBA 3, HBD 3, PSA 85.29, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GXVBAKBDKMEJNJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by chronolog PRP aggregometry assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 637.78, ALogP 4.05, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MMDPIHFFPUFCOS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 622.77, ALogP 3.36, HBA 8, HBD 3, PSA 158.4, QED 0.28
Compound (SMILES): O=C(CC(S)C(F)(F)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIKey: DYMMAGGCPNJADM-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant ECE1 by fluorimetry
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.33, ALogP 2.68, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccc4)CC3)nc3ccccc32)cc1
InChIKey: NAGKIWFBALBSMD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.46, ALogP 4.87, HBA 4, HBD 0, PSA 25.99, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: HMXUWQWZWZLSAO-KAMZKSLDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): CN(C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: WVCNWPFTYDURBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.58, ALogP 5.46, HBA 4, HBD 0, PSA 24.3, QED 0.55
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIKey: ZNSULAZTNWFKEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 547.46, ALogP 3.04, HBA 7, HBD 5, PSA 154.37, QED 0.23
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of SUMO-tagged ULK1 (unknown origin) kinase domain expressed in KRX cells using [32P]-gamma-ATP and myelin basic protein substrate incubated for 7 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 591.48, ALogP 4.75, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: GDQXJQSQYMMKRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK-M108G in the presence of 20uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.42, ALogP 3.91, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: AFZKXALTXCNQAZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 441.32, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCN(CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1)C(C)=O
InChIKey: ZPDSBOKGPBKXNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.42, ALogP 5.29, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SFCTWMXOJGKNNX-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 284.27, ALogP 3.19, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNOOWRUDBQSIPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: JTTVRYLZSDQOTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KTDPNBIMPLZPCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 491.56, ALogP 5.3, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2)cc1
InChIKey: URFNSYWAGGETFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): c1ccc(/N=N/Nc2ccccc2)cc1
InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.24, ALogP 3.8, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: UPUIQOIQVMNQAP-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.46, ALogP 4.51, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: PONADOYAURXJAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F/FV3.28,3.29LM mutant expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIKey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.32, ALogP 0.37, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADVXLVRKUFJJTA-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1191.28
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: TYIPNKRSYTVPNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 556.42, ALogP 3.39, HBA 8, HBD 2, PSA 120.24, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1
InChIKey: ZDZMRYFYFIQSFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(N(C)C)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: KQMNNGBXJHFJAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.59, ALogP 2.69, HBA 9, HBD 2, PSA 123.48, QED 0.29
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: IGNMITXEGXOEGD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.53, ALogP 2.5, HBA 9, HBD 2, PSA 144.03, QED 0.32
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: QTEJHXLDDDJLAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-HJJGZHSPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 1555.85
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSS[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: JMBYEHMDWDTQHV-VIVICMESSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1174.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](c3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC2=O)cc1
InChIKey: OZVDGORYRFEUOV-ZZTSOFTRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1263.51
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1271.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-RABWJYHCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.98
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1
InChIKey: JAKBXJLCBFHUQX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2c(n1)N(CCc1ccccc1)CCc1c-2[nH]c2ccccc12
InChIKey: FKSBROWWHIJTKO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): COc1cc(C)nc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BRKIQLMANMDSLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCOC)c3)cc2c2c1ncn2C
InChIKey: HLIYWFVKEYJMNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.46, ALogP 2.81, HBA 6, HBD 3, PSA 96.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HMYBAZWTOQSPCY-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Activity at human dopamine D3 receptor expressed in AtT cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: QQRXGXBWHQIHNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGWSIAKZEDQVBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.41, ALogP 3.19, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YXKFALZVRFVXFA-QHHAFSJGSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 338.36, ALogP 2.66, HBA 4, HBD 5, PSA 105.58, QED 0.36
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1
InChIKey: MJRMGLJQJOXSDU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 706.79, ALogP 7.37, HBA 10, HBD 0, PSA 115.8, QED 0.08
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c(O)c1
InChIKey: DODLFMXUTHHGIM-NRFANRHFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
InChIKey: INSLEXDINMBLIJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human neuropeptide Y5 receptor expressed in HEK293 cells by FLIPR/Ca2+ method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54