lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc(-c2cccnc2)c1
InChIKey: WHIABSZOSLXOTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 441.45, ALogP 5.93, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(-c3cccnc3)c1)CC2
InChIKey: FNWNLUXEHHLLML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.3, ALogP 6.13, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(C)nccc3c2c1
InChIKey: XYYVPBBISSKKQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccncc3)c1)CC2
InChIKey: QDVHEIVLSTYDLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 429.47, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]8-OH-DPAT
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 133.19, ALogP 1.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: WBGZTUVFDUVQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.41, ALogP 5.2, HBA 5, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of heterologously expressed human cytochrome P450 2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant Plk3 assessed as casein substrate phosphorylation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: VLAVQNSKKDLVGI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.72, ALogP 3.75, HBA 4, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CN(C)CCc1c[nH]c2sccc12
InChIKey: JRPGQMCADXNZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Compound was tested for the displacement of [3H]5-HT from clone human 5-hydroxytryptamine 2B receptor
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccsc12
InChIKey: ITVMGIFXMOEEJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested for the displacement of [125I]DOI from cloned human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: WVHPNARCCSSMHR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 11565 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.56, ALogP 4.96, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro activity to increase cAMP levels in Chinese hamster ovary (CHO) cells expressing the cloned human beta 1 Adrenergic receptor
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CCCN(C)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIKey: IFVIPTPAJIUPDY-CSSKISATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: DGXWTUANDHNVEV-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 569.59, ALogP 2.37, HBA 6, HBD 5, PSA 182.57, QED 0.2
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of rat brain synaptic membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against mutated human Opioid receptor delta 1 (W248L)
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
InChIKey: DDKGKOOLFLYZDL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity expressed in Escherichia coli BL21 (DE3) using 4-hydroxyphenyl pyruvic acid as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1ccoc2ccccc12
InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2Br)C1
InChIKey: YFZYRKUTAITPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for affinity towards cerebral 5-hydroxytryptamine 2C receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition activity against AICAR formyltransferase determined against MOLT-4
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: [35S]GTPγS Binding Assay: For detecting the agonism action of the compounds, the [35S]GTPγS binding assay was performed at 30° C. for 40 mins in reaction buffer containing 50 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EDTA, 100 mM NaCl and 1 mM (DL)-dithiothreitol (DTT). The assay mixture (200 μL) contained 30 μg of membraneprotein, 0.1 nM [35S]GTPγS, and 40 μM guanosine triphosphate (GDP) with various concentration of the compound. The D1 receptor agonist SKF38393 and sntagonist SCH23390 were used for reference. Non specific binding was measured in the presence of 100 μM 50-guanylimidodiphosphate (Gpp(NH)p). The reaction was terminated by adding 3 mL of ice-cold washing buffer (50 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EDTA, and 100 mM NaCl) and was rapidly filtered with GF/C glass fiber filters (Whatman) and rinsed for three times.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rat corpus striatum using [3H]Apomorphine as radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(Br)c2)C1
InChIKey: AJFLQDIECOEENG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for affinity towards cerebral 5-hydroxytryptamine 2C receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccn2)[C@H](c2ccccc2)C1
InChIKey: ZYZPGKZYHIMRSG-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional cocaine antagonism was evaluated by inhibition of [3H]dopamine reuptake
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 266.34, ALogP 2.61, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional cocaine antagonism was evaluated by inhibition of [3H]dopamine reuptake
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1
InChIKey: BEJGRQHTUSMJBJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 476.6, ALogP 3.26, HBA 8, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1
InChIKey: DIKCCHQBRVVDJR-YVLHZVERSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.42, ALogP 3.59, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIKey: HGAQQKPBNGSIMU-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.47, ALogP 2.33, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIKey: LPLGZUZPKACGSS-HKWRFOASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.52, ALogP 3.3, HBA 3, HBD 2, PSA 51.37, QED 0.79
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Compound was evaluated for binding affinity using [35S]MK-0677 (800-1100 Ci/mmol), as radioligand having specific high activity
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
InChIKey: IVURVTQZRJNNOE-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.39, ALogP 3.96, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): c1ccc(C2=NCCCN2)cc1
InChIKey: MNLNQEMXGZMOEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.22, ALogP 1.43, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: MOYXTVNKHXOQKG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.6, ALogP 3.64, HBA 7, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1
InChIKey: HESSOZXPIKFUEI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 386.48, ALogP 1.58, HBA 7, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1
InChIKey: MTWNRUIQFUUTJU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNSC(=S)N2CCOCC2)cc1
InChIKey: MPKKJVTWOUWCLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity of compound against human Carbonic anhydrase II
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.49, ALogP 0.69, HBA 6, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): CNCc1ccccc1.Cl
InChIKey: CBSOFSBFHDQRLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 121.18, ALogP 1.41, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1cncn1
InChIKey: FZMROVZIFREMDI-NVNXTCNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.41, ALogP 2.28, HBA 5, HBD 3, PSA 104.7, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC1=NCCN1
InChIKey: YFPXOLILPOTYIP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human alpha2A AR
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 216.28, ALogP 1.8, HBA 3, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): CCCc1ccccc1OCC1=NCCN1
InChIKey: KJTFLBJQHBFQAF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIKey: QILQUYGQJMWOFT-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced BrdU incorporation in 3T3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.49, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1
InChIKey: YCSBRVKGUOPSQB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC
InChIKey: ZPHWDXVBIFAFRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Binding affinity against Dihydrofolate reductase Inhibitor of chicken liver
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.39, ALogP 1.49, HBA 8, HBD 3, PSA 142.81, QED 0.57
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-CWTRNNRKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Concentration required to effect a 50% relaxation of ferret detrusor basal tone
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BYERREGDQUCYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-MDWZMJQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIKey: MRFFNLOQLBWKPJ-UNTFVMJOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Compound was tested for inhibition of beta-glucosidase from sweet almonds.
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XEMCUJCVRDSIHH-YFVAEKQCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP1 production incubated for 30 mins measured by HTRF detection method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.58, ALogP 2.64, HBA 4, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human Alpha-1B adrenergic receptor
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): c1ccc2cc(C3=NCCN3)ccc2c1
InChIKey: BGWRJAXPPYHIRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 196.25, ALogP 2.19, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIKey: WFUHXXNSQFFIMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity of compound against human Carbonic anhydrase II
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.51, ALogP 0.73, HBA 6, HBD 2, PSA 84.66, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2(C)C
InChIKey: DAEKZKUAFVMFKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.47, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): C(=C/c1ccccc1)\C1=NCCN1
InChIKey: IGISUADTPSLENQ-VOTSOKGWSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 172.23, ALogP 1.7, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FXJCAIFBZLJKSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.43, ALogP 5.03, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CC(Oc1ccccc1C(C)C)C1=NCCN1
InChIKey: DAEHQHNTEAMXQC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Antagonist activity at TLR2/TLR6 in human THP-1 cells
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.44, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: LMLIBGCGVNECIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.43, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.18, ALogP -0.13, HBA 5, HBD 3, PSA 146.34, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: GJGZQTGPOKPFES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.4, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(F)cc21
InChIKey: JMXUOJSCQIKAFV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 235.26, ALogP 1.02, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): c1ccc(-c2ncc[nH]2)cc1
InChIKey: ZCUJYXPAKHMBAZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIKey: RPFUCBPCSIJVSM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): CC(Oc1ccccc1)C1=NCCN1
InChIKey: MDFFTELFADBPIZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 190.25, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity of compound towards human Alpha-1D adrenergic receptor expressed in rat-1 fibroblast membranes
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [3H]-LSD as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1OC(C)C1=NCCN1
InChIKey: YQBKUZKHVPTFOO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.33, ALogP 2.24, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VLMZMRDOMOGGFA-WDBKCZKBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: IKICLORDJDWQQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.4, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using ISG15-Rh as substrate
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N=C(N)Nc1cccc(Cl)c1
InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CC(=O)O
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPCR41 transfected in HEK293 cells assessed as [35S]GTPgammaS binding by scintillation counting method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 60.05, ALogP 0.09, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): c1ccncc1
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 79.1, ALogP 1.08, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(C)=O
InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 88.11, ALogP 0.57, HBA 2, HBD 0, PSA 26.3, QED 0.44