lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: RNMJVOBQCWORLK-GFOWMXPYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 464.61, ALogP 3.15, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(CC5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AKOQGOCLYOOSEU-UOTLIPSBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 576.14, ALogP 7.97, HBA 3, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): COc1cc(CCCc2ccccc2)c(OC)cc1CCN
InChIKey: UCMBNCAZQUWZLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 299.41, ALogP 3.38, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c1
InChIKey: OMBICEMFCIHTGQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.51, ALogP 1.89, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: HGZDLWBCOWFXST-YESZJQIVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro ability to inhibit the activity of Trypsin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP -0.32, HBA 5, HBD 4, PSA 142.91, QED 0.18
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(F)cc1
InChIKey: QMCIVCACYJRAAY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 246.27, ALogP 2.59, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CS1
InChIKey: NZAMMJKYTYHSHN-HTQZYQBOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 176.31, ALogP 1.17, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: QJFIAPPKZLXTPP-QZTJIDSGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)sc(N2CCOCC2)c1
InChIKey: BUPXEJLNJKUXIP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.25, ALogP 3.37, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=c1cc(-c2ccc(-c3csc4ccccc34)cc2)sc(N2CCOCC2)c1
InChIKey: ABOSKNBFTLZPNO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.54, ALogP 5.49, HBA 5, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: WYWVSRVZNIIISU-BPGUCPLFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 478.64, ALogP 3.19, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CN(C(CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BSGLIFPGYIIUAJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 587.72, ALogP 3.21, HBA 8, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(O)c1
InChIKey: NPPXGMXBDKKFEF-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.49, ALogP 1.62, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VDEXCODLWRXIIG-GBESFXJTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 488.59, ALogP 0.98, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: PTUDGEXQSRHGJV-PLXHNDKISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 765.95, ALogP 4.65, HBA 8, HBD 6, PSA 167.12, QED 0.08
Compound (SMILES): CN(C)CCO
InChIKey: UEEJHVSXFDXPFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 89.14, ALogP -0.46, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1
InChIKey: MROJZDSJVHDFKF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.47, ALogP 3.91, HBA 4, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): COc1cc(OC(C)c2ccccc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SEQLKNFXPQACMA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.57, ALogP 5.6, HBA 5, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): COc1cc(CCCc2ccccc2)cc(OC)c1CC(C)N
InChIKey: BLTUEXQAJVYGCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1Br
InChIKey: FAVLJTSHWBEOMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VGPOSISMHIBMGB-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.35, ALogP -1.14, HBA 10, HBD 4, PSA 128.79, QED 0.55
Compound (SMILES): NCC1OCCc2cc(O)c(O)cc21
InChIKey: ICQJOAAZGCOTMT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]DHA as radioligand
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC(C)NCC1OCCc2cc(O)c(O)cc21
InChIKey: CFNFHYLQNWHIIW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]DHA as radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 237.3, ALogP 1.71, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): CC(C)NCC1OCCc2c1ccc(O)c2O
InChIKey: MQBIFSRHBOTBBZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]DHA as radioligand
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 237.3, ALogP 1.71, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1
InChIKey: QVJDQRGWHLSUHB-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.49, ALogP 2.94, HBA 6, HBD 4, PSA 152.69, QED 0.28
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIKey: XODXQIXRGUGXOD-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 511.49, ALogP 2.21, HBA 8, HBD 4, PSA 195.83, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIKey: VDNGSHNJRHESEO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.49, ALogP 1.83, HBA 8, HBD 4, PSA 195.83, QED 0.16
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1CCCc1ccccc1
InChIKey: ATJLAXPLVFCXTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cn(C)c2ccccc12
InChIKey: UBTBHLFGNMLMCX-GPJZNVRBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 608.58, ALogP 5.24, HBA 4, HBD 2, PSA 83.44, QED 0.28
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NC1(C(N)=O)CCCCC1)Cc1ccc(Cl)cc1
InChIKey: LFHWHZNDQKZPOH-CZQLGGELSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 603.99, ALogP 5.92, HBA 3, HBD 2, PSA 92.5, QED 0.29
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: KKLMRJSMWOEEFA-OAQYLSRUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 627.41, ALogP 5.7, HBA 4, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: SWRNCXLTVBBIMK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 635.77, ALogP 3.58, HBA 9, HBD 3, PSA 150.82, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: PKCVDMJTPNQZEX-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.99, ALogP 6.62, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AGTYAPDOOSGWIN-ZTFYXODMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.11, ALogP 7.58, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-TXLWKQMCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro inhibition of [125I]NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): N=C(N)NCCSSCCNC(=N)N
InChIKey: IRMTXMJNHRISQH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 236.37, ALogP -0.67, HBA 4, HBD 6, PSA 123.8, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1
InChIKey: GRJGKRWJSKONHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.45, ALogP 3.42, HBA 4, HBD 1, PSA 62.28, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(CC4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: UFARQGNCEDRJRW-IBYOELKQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.46, ALogP 6.65, HBA 3, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCc1ccccc1
InChIKey: WZUGJMKNNAADLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.41, ALogP 3.38, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: VQWKLAGSQRNMCB-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.43, ALogP 6.26, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: ZDLIRTGAWPEEKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.5, ALogP 3.91, HBA 5, HBD 0, PSA 51.24, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIKey: RAHWSYMHXYDXJB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.92, ALogP 4.55, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c3)cc2c(=O)[nH]1
InChIKey: ILPICMWMGICQAX-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.49, ALogP 2.22, HBA 6, HBD 4, PSA 152.69, QED 0.37
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIKey: LUWVSZMWAFOPLY-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.52, ALogP 2.23, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C(C)Oc2ccccc2)C(C)(C)C)cc1
InChIKey: UYTFQCOABXWRAU-UJKHZUCKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 834.03, ALogP 4.57, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)C(C)(C)C)cc1
InChIKey: FAIIVIDGNVSFLA-HPPJSWTHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 834.03, ALogP 4.44, HBA 9, HBD 8, PSA 206.8, QED 0.06
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Cl)c(Cl)s1
InChIKey: QNABWLPZWWNWJT-RIOIIYTLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 630.44, ALogP 6.12, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)cc(OCC3CCCCC3)n2)cc1
InChIKey: KVCWGWGQOGKCFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 341.42, ALogP 2.86, HBA 6, HBD 3, PSA 116.15, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCNc3ccccc32)cc1
InChIKey: HZOABPDJUQEYFK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(N)Cc1ccc(CCCc2ccccc2)cc1
InChIKey: OIVQZTSVUCKKLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.39, ALogP 3.75, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XCEVNDYZCVEEJT-LGISWJOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.09, ALogP 7.27, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)c(Cl)c2)cc1
InChIKey: GUDPRPCHKQSPGM-JIUSLJTMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.56, ALogP 8.23, HBA 3, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc2ccccc2c1
InChIKey: BQQPFEHFEMWIFM-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 608.58, ALogP 5.54, HBA 4, HBD 2, PSA 81.75, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: CIZGWFQXJOABRH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.51, ALogP 1.81, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1
InChIKey: RRBSCZCNYAJFEJ-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 321.42, ALogP 3.03, HBA 4, HBD 1, PSA 62.28, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QWIRSRRDSYVSEG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.49, ALogP 3.77, HBA 5, HBD 0, PSA 65.8, QED 0.67
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCCc1ccccc1
InChIKey: WFHQKLDPRBJNSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.47, ALogP 4.16, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): COc1cc(CCCCc2ccccc2)c(OC)cc1CCN
InChIKey: SUAFIELOZLKXOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.72
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc2ccccc2c1
InChIKey: YHCHWIBLFNSJRN-ANFQMTPCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 605.58, ALogP 5.9, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Br)c(Br)s1
InChIKey: HHWCTCWUXQCOHR-RIOIIYTLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 719.34, ALogP 6.34, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: JUQYDUYFGBPURU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): NCCc1ccc(CCCc2ccccc2)cc1
InChIKey: YMVIIWYVJUTVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.36, ALogP 3.36, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1F
InChIKey: LXEZAVXXUFARKZ-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.98, ALogP 5.74, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: RFDSGHNJJQPTLS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.49, ALogP 3.77, HBA 5, HBD 0, PSA 65.8, QED 0.67
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: FOKWCWLXPGZVGU-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.5, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: KNMJAZUTBMPTPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.47, ALogP 3.8, HBA 6, HBD 0, PSA 85.15, QED 0.37
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: GXCWBNSHGLPSHO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.48, ALogP 1.42, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-HRAATJIYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guniea pig brain cortex membranes by scintillation counting analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C
InChIKey: WSNFPBCSELMSKA-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.49, ALogP 3.91, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIKey: SBKMOLFQYBCDOI-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.52, ALogP 1.93, HBA 7, HBD 4, PSA 161.92, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1
InChIKey: WQTAFNUFMGEGDM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.42, ALogP 2.9, HBA 4, HBD 1, PSA 48.29, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HKYLTVCKKUPKSQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.47, ALogP 4.8, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: LFQSCBTYLOQLNI-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.48, ALogP 2.44, HBA 6, HBD 4, PSA 152.69, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NC1CCCCCC1)Cc1ccc(Cl)cc1
InChIKey: FUTUUAUFFGJELS-BYUVYSIJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 574.99, ALogP 7.46, HBA 2, HBD 1, PSA 49.41, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: QQJIHDLIMPSIHG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cortical Histamine 1 receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.47, ALogP 3.8, HBA 6, HBD 0, PSA 85.15, QED 0.37
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: NJTATZJIUGHDRY-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.47, ALogP 2.39, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCc1ccc(Cl)cc1
InChIKey: NBVUSYYQRXPQSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.89, ALogP 4.42, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: LLSQHSIOGZSVFW-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 496.5, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIKey: APPDUCKVIFCUFC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.52, ALogP 2.31, HBA 7, HBD 4, PSA 161.92, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3c[nH]cn3)cc2)CC1
InChIKey: VUNCADMBSQOCKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 358.44, ALogP 2.62, HBA 5, HBD 1, PSA 70.69, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cccs3)cc2)CC1
InChIKey: WFRROHNULMGADM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.51, ALogP 3.96, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: AMNUPFUBKBXYOX-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 500.48, ALogP 1.42, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: FNQKXOYJSHQLHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as reduction in [gamma32P]ATP incorporation in to peptide substrate after 40 mins by scintillation counting method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1ccccc1
InChIKey: FLCJUYJOFGNZSU-VEJIKZNJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: KGJKHWBESJPEQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1
InChIKey: CRGOWMIZBWIMTB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1
InChIKey: KGDAOALFCOEYFT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.45, ALogP 3.22, HBA 4, HBD 1, PSA 57.8, QED 0.77
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: NVBYYFVLAJMMFX-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.43, ALogP 2.03, HBA 6, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): COc1ccc(CCCc2cc(OC)c(CC(C)N)cc2OC)cc1
InChIKey: QQVQBSXATXKAAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.47, ALogP 3.78, HBA 4, HBD 1, PSA 53.71, QED 0.75
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Br)c(Br)s1
InChIKey: FUGAUMFXDDXKOJ-GOSISDBHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 722.34, ALogP 5.97, HBA 5, HBD 2, PSA 81.75, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: IEDQYRTWHQBMRX-UREOVUFLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 824.42, ALogP 5.56, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: VDAMGRGIJMNRLL-KMHPXQNHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 805.98, ALogP 4.53, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): O=c1cc(-c2ccccc2)oc(N2CCOCC2)c1
InChIKey: QQHMBGBSWORRAG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 257.29, ALogP 2.14, HBA 4, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1
InChIKey: BTQCFHMSBTVCNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: VEXMZIZGHDMIPO-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 4.08, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): COc1c(CCCc2ccccc2)ccc(CC(C)N)c1OC
InChIKey: KCLVWBXTFNWCNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): COc1cc(CC(C)N)ccc1CCCc1ccccc1
InChIKey: AKYIEPLSCWRCPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: SNUSEVSKTKYDOT-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.93, ALogP 2.57, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: RIECGSRTVPSRCE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.66, ALogP 5.38, HBA 7, HBD 2, PSA 93.54, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: ZNNDRZJROWILKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccc([C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: AJEIONSXDYSIJV-CTNGQTDRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1cccc([C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: NRTHZCAQMYJGGO-CTNGQTDRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: JFACMLJLCHXCTC-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 1.32, HBA 5, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1
InChIKey: BCWLXOBLHXTWME-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 2.75, HBA 5, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc2ccccc2c1
InChIKey: KPWJGOHUMNAPRG-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.34
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: WQAWGOAEJJIYFP-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.58, ALogP 3.87, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: QKQLSQLKXBHUSO-CMDGGOBGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O
InChIKey: IAFBOKYTDSDNHV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: IDTKLCNLVPKYPA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.64, ALogP 5.68, HBA 6, HBD 2, PSA 80.65, QED 0.33