lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: NTXQSFSEZXNHJY-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.71, ALogP 3.11, HBA 6, HBD 0, PSA 91.14, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(NS(C)(=O)=O)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: AMIXOSBSYNUFTI-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.53, ALogP 5.13, HBA 6, HBD 1, PSA 97.3, QED 0.3
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: ZFXRAWMPGVEBDT-PLYQKJOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 453.47, ALogP 2.8, HBA 6, HBD 2, PSA 110.44, QED 0.73
Compound (SMILES): Cc1cc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc(C)n1
InChIKey: DAWLFKQCVONEDS-DOVRNEMHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.52, ALogP 2.4, HBA 6, HBD 2, PSA 110.44, QED 0.78
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(F)c1
InChIKey: ZAZXFGXODMEUJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1
InChIKey: BZGQMGJZXODGJM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=C(OCC#CCNc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: DJSIGLPERWIWQR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.44, ALogP 4.22, HBA 7, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): O=C(OCCCCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1
InChIKey: XZHPZPGALCXJHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.48, ALogP 5.76, HBA 6, HBD 0, PSA 65.22, QED 0.2
Compound (SMILES): CC(=O)NCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21
InChIKey: AZCQIBQLGCJUFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.51, ALogP 2.32, HBA 7, HBD 2, PSA 133.01, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(NC(=O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)cc1
InChIKey: LCFAEAFTUJEECB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.56, ALogP 4.24, HBA 7, HBD 1, PSA 113.14, QED 0.43
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(OCCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: ITGAKBXCTVHMME-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.65, ALogP 6.09, HBA 5, HBD 2, PSA 79.23, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccn1
InChIKey: LFPIEHOXJZOQHM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 280.29, ALogP 1.21, HBA 5, HBD 3, PSA 123.57, QED 0.66
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc2ccccc12
InChIKey: ZHMQRPXNGSXFBA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc2ccccc2c1
InChIKey: AENKWOUTNGXJPR-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N
InChIKey: ONIZYHRXWWCZPM-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.39, ALogP 3.03, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIKey: GABMJOBOOPAAAJ-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.44, ALogP 3.81, HBA 4, HBD 1, PSA 67.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ILTCNPRHWNWLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6799 nM (pChEMBL 5.170000076293945)
Descriptors: MW 528.68, ALogP 4.59, HBA 5, HBD 2, PSA 97.43, QED 0.35
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(NCc2ccc3c(ccn3S(C)(=O)=O)c2)n1
InChIKey: NYZHKSDCHYUKJO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.67, HBA 9, HBD 3, PSA 122.03, QED 0.29
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(NCc2ccc3c(c2)OCCCO3)n1
InChIKey: ZQWDTDRSRPLLHZ-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.52, ALogP 5.07, HBA 8, HBD 3, PSA 101.42, QED 0.37
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccc(C)cn2)cn1
InChIKey: GSRMVJIJMLMNTC-RMALRHAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.62, ALogP 5.19, HBA 6, HBD 1, PSA 90.41, QED 0.58
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ONTSMJZUEVWBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 326.44, ALogP 3.07, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: FBUJDFXXNNULOB-PTYUOYDSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.79, ALogP 6.93, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: HTDSMOBGCNRBHQ-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: CADWTJXIMYKCPI-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 573.07, ALogP 4.79, HBA 5, HBD 1, PSA 100.62, QED 0.36
Compound (SMILES): Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C4CCN(C)CC4)CC3)c3ccccc3)ccc12
InChIKey: XBQIXAIMVHKUER-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.63, ALogP 4.53, HBA 3, HBD 2, PSA 68.44, QED 0.57
Compound (SMILES): CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
InChIKey: VYNKVNDKAOGAAQ-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 459.59, ALogP 2.88, HBA 4, HBD 2, PSA 71.68, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: YXZOMAMIMXZGQS-QZQOTICOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged PRMT1-mediated protein arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-SAM by scintillation counting
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 528.54, ALogP 3.38, HBA 10, HBD 3, PSA 197.06, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1
InChIKey: MKYJHFRHAZBFKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.51, ALogP 5.46, HBA 4, HBD 3, PSA 79.18, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CCC(=O)O)cc2)n1
InChIKey: BGILUSFJZNBOJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.55, ALogP 5.98, HBA 4, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(C)cc(C)cc3C)c(CN)c(C)nc2n1
InChIKey: JHNQGPSFJKISPR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.5, ALogP 4.76, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(F)cc(C)cc3F)c(CN)c(C)nc2n1
InChIKey: YPYPVRFZWSEXSI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.43, ALogP 4.43, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: MQWFPEJVMZVZBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.45, ALogP 5.26, HBA 4, HBD 0, PSA 69.88, QED 0.53
Compound (SMILES): CC(C)N1CCN(Cc2c[nH]c3cc(C(=O)N4CCCCC4)ccc23)CC1
InChIKey: NCQXIAVHPHPHPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.53, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.9
Compound (SMILES): O=C(c1ccc2c(CN3CCN(C4CCC4)CC3)c[nH]c2c1)N1CCOCC1
InChIKey: HFEUYPQPSAHVKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.51, ALogP 2.31, HBA 4, HBD 1, PSA 51.81, QED 0.88
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCCCC1
InChIKey: AIDQCXHHEVKKHM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.57, ALogP 5.23, HBA 3, HBD 1, PSA 37.27, QED 0.61
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCCC1
InChIKey: GEERKPOHXIOJBX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.54, ALogP 4.84, HBA 3, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: VWLBBUUEBWHUIC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.92, ALogP 3.14, HBA 9, HBD 2, PSA 113.88, QED 0.55
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIKey: VDTQYGNZODTYOJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.55, ALogP 3.51, HBA 9, HBD 3, PSA 103.46, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCCC5)nc(N5CCCC5)n4)cc3s2)c1C
InChIKey: QHMNCQXCFBDZJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 560.75, ALogP 5.77, HBA 10, HBD 2, PSA 99.17, QED 0.26
Compound (SMILES): CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: MLOCWWJAICPQFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 597.63, ALogP 3.25, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
InChIKey: NHSFQIHOYMIPMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 608.69, ALogP 3.28, HBA 8, HBD 1, PSA 135.51, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RTRQMLYKKATHQJ-XWEVEMRCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.75, ALogP 6.38, HBA 4, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(S(C)(=O)=O)CC3)ns2)n1
InChIKey: ONYIWGBSXPBLPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 473.59, ALogP 1.71, HBA 10, HBD 2, PSA 124.41, QED 0.43
Compound (SMILES): CCNC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: JEOMHHXIOCXPPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 466.58, ALogP 2.48, HBA 9, HBD 3, PSA 119.37, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: CRWGPWWLHMHOMR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIKey: QLGKRCSGYMDFCH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)C(C)C)CC3)C[C@H]2C1
InChIKey: YPOQZYAEUURBAA-FITHBNAOSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.72, ALogP 4.17, HBA 5, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: RUGPFTCINDXZAE-XFAILSGYSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 549.74, ALogP 3.42, HBA 6, HBD 0, PSA 97.61, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: UKOTWXCSZFGHDJ-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 527.5, ALogP 6.37, HBA 6, HBD 0, PSA 64.02, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCc1ccc(F)cc1
InChIKey: LOYNUJBCMHBBJT-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.35, ALogP 5.98, HBA 4, HBD 0, PSA 51.13, QED 0.4
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4nnc(C(F)(F)F)s4)C1)C(C3)C2
InChIKey: JEIBHMSJAGIVPF-LKNGDYOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 459.49, ALogP 2.86, HBA 7, HBD 2, PSA 110.44, QED 0.72
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PYEGBPRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1F
InChIKey: CKDLLKBLDQIWTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)c(F)c1
InChIKey: PZFJYEFQIBGVIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
Compound (SMILES): O=C(OCc1ccc(CSc2nnc(-c3cccc4ccccc34)o2)cc1)c1ccc(F)cc1
InChIKey: LSBQZXGOQACJTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 470.53, ALogP 6.68, HBA 6, HBD 0, PSA 65.22, QED 0.2
Compound (SMILES): O=C(OC/C=C/CSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1
InChIKey: BWZLBQUWVWWCCW-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.47, ALogP 5.53, HBA 6, HBD 0, PSA 65.22, QED 0.22
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2Cc2ccc(F)cc2)c1
InChIKey: PSLNQTCMFLQVMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 482.52, ALogP 4.37, HBA 6, HBD 1, PSA 103.91, QED 0.45
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2Cc2cccnc2)c1
InChIKey: DWCIPBPCGAQDTB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 465.52, ALogP 3.62, HBA 7, HBD 1, PSA 116.8, QED 0.48
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1ccc(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIKey: WHAPPDCEEYUSOQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 495.62, ALogP 6.21, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1ccc(OCCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIKey: APSPXYQCUPNVKV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.65, ALogP 6.25, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc2ccccc2o1
InChIKey: SGPLQOPFUJALQT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 319.32, ALogP 2.57, HBA 5, HBD 3, PSA 123.82, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc2ccccc2s1
InChIKey: SUCCKJDUJDJHHA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.39, ALogP 3.03, HBA 5, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1csc2ccccc12
InChIKey: AMSJYRQZMOVVGU-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.39, ALogP 3.03, HBA 5, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccco1)C(N)=O
InChIKey: UBLABFFFYMMDQE-QRTARXTBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 receptor in HEK293 cells assessed as induction of intracellular calcium release
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.49, ALogP 2.36, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1coc(C)n1)C(N)=O
InChIKey: CVJTZEAKXFGAEL-NUTKFTJISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 receptor in HEK293 cells assessed as induction of intracellular calcium release
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 2.07, HBA 5, HBD 3, PSA 127.32, QED 0.59
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: OMAQNCHXLTWMDV-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.4, ALogP 3.52, HBA 5, HBD 1, PSA 80.81, QED 0.63
Compound (SMILES): CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: UPNDWOIUFRVACM-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.43, ALogP 3.33, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIKey: WQGSTVFPWRFZTI-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.41, ALogP 3.08, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BZFZINWZKBVENB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 5853 nM (pChEMBL 5.230000019073486)
Descriptors: MW 542.71, ALogP 4.98, HBA 5, HBD 2, PSA 97.43, QED 0.33
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(NCc2ccc3occc3c2)n1
InChIKey: CXEWRFDQZWGKCT-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.48, ALogP 5.65, HBA 7, HBD 3, PSA 96.1, QED 0.32
Compound (SMILES): Oc1nc(NCc2ccc3occc3c2)nc(Nc2c(F)cccc2-c2ccccc2)n1
InChIKey: LYWWKUFNPJSVIN-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.44, ALogP 5.49, HBA 7, HBD 3, PSA 96.1, QED 0.33
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cncnc2)cn1
InChIKey: MSPYDAGRWIFUIS-YVHVOAJMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.58, ALogP 4.28, HBA 7, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: HMNDNGLWPPXDMJ-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 456.53, ALogP -1.93, HBA 9, HBD 6, PSA 184.24, QED 0.19
Compound (SMILES): CC(C)(CN)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: LCNAIFMSOWTUTF-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 585.68, ALogP -1.18, HBA 11, HBD 7, PSA 222.57, QED 0.11
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: LFDRJKXFIQIZAJ-NYSRCZRDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 536.75, ALogP 6.1, HBA 5, HBD 3, PSA 79.15, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: DOQDNPCVZCNUQZ-YLZCUGDYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 538.07, ALogP 3.56, HBA 7, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: CTYWKWPOEWEKJN-JICACKBISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 539.06, ALogP 2.81, HBA 7, HBD 2, PSA 139.53, QED 0.47
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  19410 nM (pChEMBL 4.711999893188477)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(CC(=O)N3CCS(=O)(=O)CC3)cc2)n1
InChIKey: TTXGXKCRIYRWKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 578.52, ALogP 4.92, HBA 6, HBD 2, PSA 113.4, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: WAICXQPLFJULIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.54, ALogP 4.99, HBA 4, HBD 3, PSA 102.04, QED 0.41
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: KFUGVEHCEVBFRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.75, ALogP 5.8, HBA 5, HBD 1, PSA 65.44, QED 0.43
Compound (SMILES): COc1cc(NCCC2CCCCN2)c2ncccc2c1
InChIKey: VEVGNPJKXAYEMU-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.39, ALogP 3.19, HBA 4, HBD 2, PSA 46.18, QED 0.89
Compound (SMILES): N#Cc1nc(CCCO)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: JPCVMZOWQLMUNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 307.28, ALogP 2.96, HBA 4, HBD 1, PSA 69.8, QED 0.94
Compound (SMILES): N#Cc1nc(CCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: UWVQMEQXRBAOKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.26, ALogP 3.05, HBA 4, HBD 1, PSA 86.87, QED 0.93
Compound (SMILES): CCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: WSXMUOJNQNRRSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 390.41, ALogP 4.27, HBA 4, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): O=C(c1ccc2c(CN3CCOCC3)c[nH]c2c1)N1CCN(C2CC2)CC1
InChIKey: AHWJQRYTAKRHON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.48, ALogP 1.92, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): O=C(c1ccc2c(CN3CCOCC3)c[nH]c2c1)N1CCN(C2CCC2)CC1
InChIKey: UMCSWOFKQMGQSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.51, ALogP 2.31, HBA 4, HBD 1, PSA 51.81, QED 0.88
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1
InChIKey: PJHOTDYSRPDAKE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.54, ALogP 4.08, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccc(O)nc1
InChIKey: DWPCFWJQVCOJTJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 444.51, ALogP 3.81, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2[nH]ncc2c1
InChIKey: PDKQWKZLHGNIBX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.55, ALogP 3.51, HBA 9, HBD 3, PSA 103.46, QED 0.39
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1
InChIKey: WZSPEUXTQGLMHA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 471.57, ALogP 4.12, HBA 8, HBD 3, PSA 90.57, QED 0.39
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(O)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: TUZCJNZERFWZAS-NBEPNCHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.45, ALogP 2.96, HBA 4, HBD 2, PSA 65.56, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2s1)Nc1ccccc1
InChIKey: IUJNILHLIWRQFX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.75, ALogP 5.94, HBA 10, HBD 2, PSA 99.17, QED 0.25
Compound (SMILES): CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: JIXYPWKVLZXOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 625.69, ALogP 4.03, HBA 7, HBD 1, PSA 122.62, QED 0.36
Compound (SMILES): COC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3cccnc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: UVISRUJRUYULLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 614.62, ALogP 2.02, HBA 9, HBD 1, PSA 144.74, QED 0.38
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIKey: XNIBNXXHIJXLRT-PKTZIBPZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 592.61, ALogP 4.32, HBA 4, HBD 0, PSA 64.17, QED 0.49
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: VVDYUUICXHIODD-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.71, ALogP 5.83, HBA 4, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(CCO)CC3)ns2)n1
InChIKey: DBTKHWQDISTURA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 439.55, ALogP 1.74, HBA 10, HBD 3, PSA 110.5, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)CC3=O)ns2)n1
InChIKey: CBSHCBWLXLXNRB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 423.51, ALogP 1.9, HBA 9, HBD 2, PSA 107.34, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIKey: XNTXVPMZYCOUIA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)c1
InChIKey: VAOBPPDVUDDCKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Isotopic flux assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 4.49, HBA 3, HBD 1, PSA 65.78, QED 0.77
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)CC(C)C)CC3)C[C@H]2C1
InChIKey: RABIKHKBVSVPHT-ULJKERAFSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.75, ALogP 4.56, HBA 5, HBD 0, PSA 69.64, QED 0.5
Compound (SMILES): Cc1cc(C(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: LWGNNSZGMFSGPT-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.47, ALogP 3.78, HBA 4, HBD 4, PSA 90.46, QED 0.28
Compound (SMILES): CCC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(OC)c(OCc2ccc(F)cc2)c1
InChIKey: QDKJOUWNQCQJQE-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.38, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2NC(=O)C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: KKORDMLBVTZDMS-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.34, ALogP 5.6, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)C(C3)C2
InChIKey: URHJIWIOXIKZOG-HSPRIFCFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-HSPRIFCFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc(F)c(F)c(F)c1
InChIKey: REAKASMONPHWMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.43, ALogP 5.26, HBA 6, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1
InChIKey: ARXGQLDPZZWOCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 434.9, ALogP 5.5, HBA 6, HBD 0, PSA 65.22, QED 0.23
Compound (SMILES): OCC#CCSc1nnc(-c2cccc3ccccc23)o1
InChIKey: NPBWOHGXTXQHGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.35, ALogP 2.98, HBA 5, HBD 1, PSA 59.15, QED 0.59
Compound (SMILES): Fc1ccc(COCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: ZCCHECPDZHSUJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.34, HBA 5, HBD 0, PSA 48.15, QED 0.25
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2Cc2ccncc2)c1
InChIKey: CAZFIZMZKKSHOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.52, ALogP 3.62, HBA 7, HBD 1, PSA 116.8, QED 0.48
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21
InChIKey: OXSOPCJLZDKJJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.48, ALogP 2.06, HBA 8, HBD 1, PSA 122.37, QED 0.55
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1ccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: DFHCZTWDKWGWLI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 495.62, ALogP 6.21, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1ccc(OCCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: IBFCGGCXMALXFO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.65, ALogP 6.25, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc2sccc2c1
InChIKey: WPDINEQTRUOZHZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.39, ALogP 3.03, HBA 5, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2nc(N)ncc2F)[nH]c1-c1ccccc1
InChIKey: PEQPUGZELMBNKY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 297.29, ALogP 1.96, HBA 4, HBD 3, PSA 110.68, QED 0.69