lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FEOXLCSUKXTKKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.44, ALogP 3.33, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IJLFPQDXCYIPKB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZMGNVVUFDUOJQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: QEHQRRBWGWGIBP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.97, ALogP 4.34, HBA 6, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: XLSPNAOIFCAQFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.41, ALogP 5, HBA 6, HBD 2, PSA 100.87, QED 0.34
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: XLCHKSGXVNHTKZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.37, ALogP 5.67, HBA 7, HBD 2, PSA 106.22, QED 0.28
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(ccc32)C(=O)NC4=O)CC1
InChIKey: UGTRDRXYGKOXBR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.46, ALogP 2.02, HBA 6, HBD 2, PSA 77.81, QED 0.66
Compound (SMILES): Cn1c2cc(S(=O)(=O)CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: GUZWUEBRADTPMC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.02, ALogP 4.91, HBA 7, HBD 2, PSA 110.4, QED 0.29
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ASYGYICQARFNHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: DULILSLOYROQDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: FAQFTGOKWFPSKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): O=c1cc(CO)occ1OCc1ccccc1
InChIKey: ZGEXYNBHYVEWKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 1.71, HBA 4, HBD 1, PSA 59.67, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCOC(=S)N(C(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: QNKOLGNMGGVARI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.95, ALogP 4.8, HBA 7, HBD 0, PSA 110.06, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: QAIIGSHVSKGYFL-LKCKTBJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.72, ALogP -1.57, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: WRJJTOFYAHDGGN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.42, ALogP 3.89, HBA 5, HBD 3, PSA 83.36, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: PTGWYMVQLZIIIM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.43, ALogP 1.45, HBA 6, HBD 3, PSA 103.67, QED 0.55
Compound (SMILES): N=C(N)Nc1ccc(O[C@@H]2C[C@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@@H](NC(=N)N)C[C@H]2NC(=N)N)cc1
InChIKey: UCNHRISMJPPGNI-ATLSCFEFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 553.64, ALogP -0.71, HBA 7, HBD 15, PSA 327.96, QED 0.14
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)c4ccccc34)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: AAROEKCQOFRZTJ-OSZJIOELSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 603.7, ALogP 0.45, HBA 7, HBD 15, PSA 327.96, QED 0.12
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: NAVYJZRKEMFFDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.62, ALogP 5.27, HBA 5, HBD 1, PSA 62.51, QED 0.32
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(OC)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: SDSIFPHPPNWKLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.68, ALogP 5.29, HBA 7, HBD 1, PSA 80.97, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: HHXXLVSQRJPXFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 536.68, ALogP 5.59, HBA 6, HBD 1, PSA 71.74, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: YIEWASOTLYJHPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.09, ALogP 5.93, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZRXNIMHNBFDMAC-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 342.74, ALogP -1.11, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: DCPUPQXTRBXGMH-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.77, ALogP -0.77, HBA 9, HBD 3, PSA 125.63, QED 0.61
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: CIZCJWZOASFFAC-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 368.78, ALogP -0.58, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: JSDNZQSMNAYZDR-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.81, ALogP -0.33, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(C)C)[C@@H](O)[C@H]1O
InChIKey: VWDBSJRMLYGOFR-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 398.85, ALogP 0.3, HBA 9, HBD 4, PSA 134.42, QED 0.51
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: FLXRKROAYLDNNO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.29, ALogP 1.86, HBA 5, HBD 3, PSA 108.63, QED 0.64
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)c4ccccc34)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(N)c1
InChIKey: SEBHFUKXIZTSDZ-OSZJIOELSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.66, ALogP 0.72, HBA 7, HBD 13, PSA 292.08, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)c4ccccc34)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1
InChIKey: UVRHIDIJLSSUHQ-YUVXSKOASA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.64, ALogP 1.14, HBA 6, HBD 12, PSA 266.06, QED 0.14
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)c4ccccc34)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c2ccccc12
InChIKey: LTXPGDDRGDRKKV-MNHALERFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.7, ALogP 2.3, HBA 6, HBD 12, PSA 266.06, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1
InChIKey: MBDMLDIYZDMGFF-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.58, ALogP -0.01, HBA 6, HBD 12, PSA 266.06, QED 0.17
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: PLSJRTWHSTXKHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5ccccn5c4=O)CC3)c2c1
InChIKey: PJMAERFITHRPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: NZGBJCZOEMVMGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Br.CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: YAYTVVTUAMFUSD-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.81, ALogP -1, HBA 10, HBD 3, PSA 134.86, QED 0.56
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIKey: SROYMUOTXIVQJJ-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.96, ALogP 1.62, HBA 9, HBD 3, PSA 125.63, QED 0.46
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O
InChIKey: SZKVTESCSRCRCN-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.91, ALogP 0.63, HBA 10, HBD 3, PSA 128.87, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIKey: RHSIETIEHQQGAC-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 436.83, ALogP 0.6, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cn3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)nc1
InChIKey: KGMFYIUOGBXZQI-KPWCQOOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 498.56, ALogP -1.22, HBA 8, HBD 12, PSA 291.84, QED 0.15
Compound (SMILES): N=C(N)Nc1ccc(N[C@H]2C[C@@H](NC(=N)N)[C@H](Oc3ccc(NC(=N)N)cc3)C[C@@H]2Oc2ccc(NC(=N)N)cc2)cc1
InChIKey: PKMXMBXOZUEHDV-UARRHKHWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 587.69, ALogP 1.92, HBA 7, HBD 13, PSA 278.09, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(N[C@H]2C[C@@H](NC(=N)N)[C@H](Oc3ccc(NC(=N)N)c4ccccc34)C[C@@H]2Oc2ccc(NC(=N)N)c3ccccc23)c2ccccc12
InChIKey: YZDIAOQOBLBMDP-IOVVEOIZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 737.87, ALogP 5.38, HBA 7, HBD 13, PSA 278.09, QED 0.06
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)O[C@H]2C[C@@H](OC(=O)Nc3ccc(NC(=N)N)cc3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1
InChIKey: NOQJGASXZDKIAE-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 582.63, ALogP 0.33, HBA 8, HBD 14, PSA 324.26, QED 0.15
Compound (SMILES): N=C(N)Nc1cccc(NC(=O)O[C@H]2C[C@@H](OC(=O)Nc3cccc(NC(=N)N)c3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c1
InChIKey: UTXMRELRWRCVAB-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 1768 nM (pChEMBL 5.75)
Descriptors: MW 582.63, ALogP 0.33, HBA 8, HBD 14, PSA 324.26, QED 0.15
Compound (SMILES): N=C(N)Nc1ccccc1O[C@H]1C[C@@H](Oc2ccccc2NC(=N)N)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: IYQCJIJTXZCLDD-MHGIMSBQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 496.58, ALogP -0.01, HBA 6, HBD 12, PSA 266.06, QED 0.17
Compound (SMILES): N=C(N)Nc1cccnc1O[C@H]1C[C@@H](Oc2ncccc2NC(=N)N)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: YYHBFIAVGLDORR-KPWCQOOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 498.56, ALogP -1.22, HBA 8, HBD 12, PSA 291.84, QED 0.15
Compound (SMILES): N=C(N)Nc1cnccc1O[C@H]1C[C@@H](Oc2ccncc2NC(=N)N)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: YULSCCMKOVQTRM-DICSFEIXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 498.56, ALogP -1.22, HBA 8, HBD 12, PSA 291.84, QED 0.15
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)oc1=O
InChIKey: UUQDSPWZJMNRIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.96, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIKey: AOGJDBUKMIVCHK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.86, ALogP 0.64, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YIUMXCAOZSZPMP-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 522.99, ALogP 2.48, HBA 9, HBD 4, PSA 134.42, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CBQIEZIKUWQWQY-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 368.78, ALogP -0.58, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DWGNHSINSUTNJU-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 382.81, ALogP -0.19, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: GNSSAHWLJZEQFI-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 394.82, ALogP -0.05, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): Nc1cc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)ccc1Cl
InChIKey: XXUXXRYTNNOIIO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSn1ccnn1
InChIKey: APBCIZYGBCZMMD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.94, ALogP 4.49, HBA 8, HBD 2, PSA 102.04, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])n1ccnn1
InChIKey: DPCLAHZXWRSPGR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.94, ALogP 3.51, HBA 8, HBD 2, PSA 125.1, QED 0.28
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc3nc(N)[nH]c3c2)C[C@@H]1Oc1ccc2nc(N)[nH]c2c1
InChIKey: JJDJMKLHMPRFGS-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 0.3, HBA 8, HBD 10, PSA 251.66, QED 0.13
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccccn2)C[C@@H]1Oc1ccccn1
InChIKey: FOXXJAFIUUSCMK-KPWCQOOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 0.17, HBA 6, HBD 6, PSA 168.04, QED 0.3
Compound (SMILES): N=C(N)Nc1ccccc1NC(=O)O[C@H]1C[C@@H](OC(=O)Nc2ccccc2NC(=N)N)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: SEKOSPAGVDRNPV-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 582.63, ALogP 0.33, HBA 8, HBD 14, PSA 324.26, QED 0.15
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccnc1Cl)c1ccc(Br)cc1
InChIKey: VFIJJMOBGZVHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 544.81, ALogP 4.74, HBA 6, HBD 0, PSA 79.81, QED 0.26
Compound (SMILES): O=C([C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(Cc2ccccc2)CC1
InChIKey: IXCCHWDEWMXLFU-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513, ALogP 2.15, HBA 9, HBD 3, PSA 125.63, QED 0.43
Compound (SMILES): O=C([C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1
InChIKey: AJXZRQCCFGADPR-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.85, ALogP -0.47, HBA 10, HBD 3, PSA 134.86, QED 0.56
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AOOYJVBMRQULKJ-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 396.84, ALogP 0.2, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WUKVYEJUMZSHDS-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCn4cccc4)c(O)cc3c21
InChIKey: DPYYKBUHQMGFOI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.96, ALogP 6.06, HBA 4, HBD 3, PSA 87.12, QED 0.2
Compound (SMILES): Cn1c2cc(CCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZMYGPHBPGKRBRA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.98, ALogP 6.07, HBA 5, HBD 2, PSA 76.26, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XDIVVXULYSFUGR-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.26
Compound (SMILES): CC(C)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: GSDKBKRDDMAQDP-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 600.85, ALogP 2.48, HBA 9, HBD 4, PSA 134.42, QED 0.23
Compound (SMILES): O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XFRIURDJLKDYGF-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 570.78, ALogP 1.59, HBA 9, HBD 4, PSA 134.42, QED 0.26
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCn3cccc3)cc2n1CCO
InChIKey: DINSXJJJIFOZAB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.01, ALogP 5.52, HBA 6, HBD 3, PSA 96.49, QED 0.18
Compound (SMILES): O=C(NCC1CC1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HXKHXHXLBDVCKC-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 584.8, ALogP 1.84, HBA 9, HBD 4, PSA 134.42, QED 0.24
Compound (SMILES): O=C(NC1CCC1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FLDLEQIWPUZTMV-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 584.8, ALogP 1.98, HBA 9, HBD 4, PSA 134.42, QED 0.26
Compound (SMILES): O=C([C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(Cc2ccccc2)CC1
InChIKey: MPCAEYABRUOVQD-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 688.95, ALogP 3.8, HBA 9, HBD 3, PSA 125.63, QED 0.2
Compound (SMILES): O=C([C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WUBKFEQEKRJKPG-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 693.91, ALogP 2.8, HBA 10, HBD 3, PSA 128.87, QED 0.21
Compound (SMILES): O=C([C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1
InChIKey: WOCZDNGWZDWCJC-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 600.8, ALogP 1.17, HBA 10, HBD 3, PSA 134.86, QED 0.29
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AVXGGEFLORGKGC-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 655.28, ALogP 3.29, HBA 9, HBD 4, PSA 134.42, QED 0.18
Compound (SMILES): Cn1c2cc(OCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: LQQNAJTWJNMDCL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.95, ALogP 5.51, HBA 6, HBD 2, PSA 85.49, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2c(n1CCO)=CC(OCCCn1cccc1)C(O)(O)C=2
InChIKey: KZUUCZQIQMISKO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548, ALogP 1.37, HBA 8, HBD 4, PSA 125.95, QED 0.15
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN)s2)CC1
InChIKey: PPLHCFOSONAUJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 254.4, ALogP 1.18, HBA 5, HBD 1, PSA 45.39, QED 0.86
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCNC=O)s2)CC1
InChIKey: FKKZCQDZQPRTGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 282.41, ALogP 0.96, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccccc2C)s1
InChIKey: CNOZEZOCALUISD-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.46, ALogP 4.17, HBA 6, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1ccccc1-n1c(-c2sc(Nc3ccccc3)nc2C)nc2ccccc2c1=O
InChIKey: SBZNIFMIWIDIJO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.53, ALogP 5.87, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: BCCHQHOOYJQSLX-FCDQGJHFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.52, ALogP 1.47, HBA 7, HBD 0, PSA 77.92, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: HYPUHSGNLALOQK-HIXSDJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.55, ALogP 1.86, HBA 7, HBD 0, PSA 77.92, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: XARZDOMMXPFIPT-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.58, ALogP 2.25, HBA 7, HBD 0, PSA 77.92, QED 0.42
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PGTQCTFVHYAZLD-XTCLZLMSSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.6, ALogP 2.64, HBA 7, HBD 0, PSA 77.92, QED 0.39
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XKPPNSVINQTSEV-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 688.83, ALogP 3.65, HBA 9, HBD 4, PSA 134.42, QED 0.17
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PSOXNKBDPMUBIO-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 634.86, ALogP 2.67, HBA 9, HBD 4, PSA 134.42, QED 0.17
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FMNMXTAVNBOPNU-OVDFTCDZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 724.99, ALogP 4.65, HBA 9, HBD 4, PSA 134.42, QED 0.12
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BXGDBGZIXPLOEM-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.87, ALogP 0.77, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XCUODFVXDVCBED-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.9, ALogP 1.16, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCn3cccc3)cc2n1CCO
InChIKey: WPMKFUJDZWDNDB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.98, ALogP 4.97, HBA 7, HBD 3, PSA 105.72, QED 0.19
Compound (SMILES): Cn1c2cc(SCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZIGOOHUOLLLDNS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.02, ALogP 6.23, HBA 6, HBD 2, PSA 76.26, QED 0.16
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCNC)s2)CC1
InChIKey: SXUMJIWTGTXCPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.43, ALogP 1.44, HBA 5, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)C=O)s2)CC1
InChIKey: GTKLHUZFAJDSOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 296.44, ALogP 1.31, HBA 5, HBD 0, PSA 39.68, QED 0.71
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)C(=O)CC)s2)CC1
InChIKey: HXGKPYRBGAOTHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.49, ALogP 2.09, HBA 5, HBD 0, PSA 39.68, QED 0.77
Compound (SMILES): Br.CCCCC(=O)N(C)CCc1cnc(N2CCN(CCC)CC2)s1
InChIKey: VXPIZIGVMHOHCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.55, ALogP 2.87, HBA 5, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)C)s2)CC1
InChIKey: XLJFULQAAGDHQA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 282.46, ALogP 1.78, HBA 5, HBD 0, PSA 22.61, QED 0.79
Compound (SMILES): Br.CCCN(C)CCc1cnc(N2CCN(CCC)CC2)s1
InChIKey: QFPREIIVBRSVEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 310.51, ALogP 2.56, HBA 5, HBD 0, PSA 22.61, QED 0.74
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(O)cc43)C2=O)CC1
InChIKey: MPQQCGOFEJUTCO-RELWKKBWSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 415.49, ALogP 1.17, HBA 7, HBD 1, PSA 88.92, QED 0.55
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIKey: HCCQMWRXEKOJGI-PTGBLXJZSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.94, ALogP 2.12, HBA 6, HBD 0, PSA 68.69, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PDIVTNPHINYKJK-FCDQGJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 1.77, HBA 6, HBD 0, PSA 68.69, QED 0.53
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(C(N)=O)cc43)C2=O)CC1
InChIKey: KKLNPRCVCJWFJT-HKOYGPOVSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.52, ALogP 0.56, HBA 7, HBD 1, PSA 111.78, QED 0.49
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: ASXINKHQNHEIHN-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.9, ALogP 1.11, HBA 9, HBD 3, PSA 125.63, QED 0.5
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: LWLNKCPGJOMTIG-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 458.91, ALogP 1.3, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: GCRCRYBUHYWWQT-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 472.93, ALogP 1.55, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O
InChIKey: NPCGXQUUHOLKOJ-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.93, ALogP 0.88, HBA 10, HBD 3, PSA 134.86, QED 0.45
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIKey: IHDHVNRWHADQHW-APSVEGKFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 577.09, ALogP 3.5, HBA 9, HBD 3, PSA 125.63, QED 0.29
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: UZTXEZNCFUKJSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.26, ALogP 1.92, HBA 4, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCO
InChIKey: VOHWBQLPPKZDKQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.28, ALogP 1.38, HBA 5, HBD 3, PSA 91.56, QED 0.62
Compound (SMILES): Cn1c2cc([S+]([O-])CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: FMCCVTFUOPGACL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.02, ALogP 5.24, HBA 6, HBD 2, PSA 99.32, QED 0.23
Compound (SMILES): Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: AZMMYOSJQFVWKQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.01, ALogP 4.02, HBA 7, HBD 3, PSA 122.43, QED 0.28
Compound (SMILES): Cn1c2cc(C(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: POCIFVRYGQKGFJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.95, ALogP 4.47, HBA 6, HBD 3, PSA 105.36, QED 0.3
Compound (SMILES): Br.CCCCCN(C)CCc1cnc(N2CCN(CCC)CC2)s1
InChIKey: DLCPMBBDKFWYLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.57, ALogP 3.34, HBA 5, HBD 0, PSA 22.61, QED 0.61
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)Cc3ccccc3)s2)CC1
InChIKey: QFIWXNTZRKVEQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 358.56, ALogP 3.35, HBA 5, HBD 0, PSA 22.61, QED 0.72