lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIKey: RXFRPDBUNFLLMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)cc1
InChIKey: NPXAYALGNZFOHV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(F)c1
InChIKey: ZAZXFGXODMEUJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot 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): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
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#CCCCCF)c2)N=C1N
InChIKey: GABMJOBOOPAAAJ-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.44, ALogP 3.81, HBA 4, HBD 1, PSA 67.92, QED 0.54
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 Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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)c(F)c1
InChIKey: PZFJYEFQIBGVIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
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 recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
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 recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.41, ALogP 3.08, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 30170 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)c1
InChIKey: VAOBPPDVUDDCKB-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.39, ALogP 4.49, HBA 3, HBD 1, PSA 65.78, QED 0.77
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
InChIKey: KODRKDOVQWYORQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.32, ALogP 2.32, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1
InChIKey: RIWZSRFUUJMOEH-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: IXGXVDWUAASEAH-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.4, ALogP 2.32, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): COc1cc(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: JUZVHLGKYJTCKP-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 85740 nM (pChEMBL 4.070000171661377)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: ZJQYVSTVRXOFQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.37, ALogP 5.15, HBA 4, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FWHXSLFSGPLDBM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.8, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: ZQNGHWKIWRZPIR-GUIVANKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PIPWKQLISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1
InChIKey: MAEKBOFLYVOEBZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 549.7, ALogP 5.64, HBA 6, HBD 2, PSA 87.22, QED 0.25
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: IWNLEEUFYZWVMW-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.44, ALogP 3.27, HBA 5, HBD 1, PSA 80.81, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N
InChIKey: TVFYWSHHVQUWML-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.31, ALogP 2.62, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: TZGLGDNNNMVJMI-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.42, ALogP 2.71, HBA 5, HBD 1, PSA 77.15, QED 0.58
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MUAUPRCYHAFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.89, ALogP 1.97, HBA 7, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MYTRTEZPNKENOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 in human whole blood by ELISA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: WUUDGCDESQAUGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.88, ALogP 3.34, HBA 5, HBD 1, PSA 95.05, QED 0.67
Compound (SMILES): CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: CCLREQDWSPQTMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 405.91, ALogP 3.42, HBA 5, HBD 1, PSA 95.05, QED 0.64
Compound (SMILES): O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1
InChIKey: WMXDIPVFXWNELM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 417.47, ALogP 2.46, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: QRWIMPDPKYXNEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 by CYPEX bactosome P450 inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NLKNWYMKDBRUKK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.76, ALogP 3.86, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: AWYUTIFSEYYTHF-QPJJXVBHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.79, ALogP 4.65, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 after 2 hrs by TR-FRET assay
Measurement: IC50 = 7769 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 after 2 hrs by TR-FRET assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: HHEHNTATPIXYKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.14, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1Cl
InChIKey: RVICIOAWBPVVPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.93, ALogP 2.05, HBA 7, HBD 1, PSA 107.52, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: YSDZWUSFFLGBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.89, ALogP 2.94, HBA 6, HBD 1, PSA 95.05, QED 0.53
Compound (SMILES): c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1
InChIKey: JRKYKAKARRYSSS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 390.45, ALogP 2.5, HBA 7, HBD 1, PSA 80.57, QED 0.54
Compound (SMILES): Nc1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: HEPDAJRNJBNJAE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.49, ALogP 2.75, HBA 8, HBD 1, PSA 90.8, QED 0.52
Compound (SMILES): CN1CCCC1CCNc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: JVZPJOJXJIONKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 530.56, ALogP 3.61, HBA 9, HBD 3, PSA 123.22, QED 0.4
Compound (SMILES): CN1CCN(C2=CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: OFBOOQQXKXQESS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 1.34, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ONAQJGRRARBKCY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.23, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): C[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1
InChIKey: BVGZQNBERZRYJK-OJXHRBAXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.57, ALogP 3.87, HBA 6, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 after 2 hrs by TR-FRET assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human Jeko1 cells assessed as phosphorylated pRb at Ser780 level after 2 hrs by ELISA
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NCRCFODDLVKZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.47, ALogP 2.3, HBA 8, HBD 3, PSA 153.14, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: IOGPBPHFHWRISB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.87, ALogP 2.84, HBA 5, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
InChIKey: WNQUJFXCLQHRSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.55, HBA 4, HBD 2, PSA 72.36, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl
InChIKey: ABLVCEKUEJSYQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 460.76, ALogP 3.6, HBA 5, HBD 2, PSA 105.91, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cnc4ccccc4c3[nH]2)ccc1Cl
InChIKey: APUFNRAMLCSAKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.91, ALogP 3.39, HBA 6, HBD 2, PSA 118.8, QED 0.37
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC(C)C)ccc31)OCO2
InChIKey: ASYDIUHFIWWNJR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 557.6, ALogP 5.36, HBA 7, HBD 2, PSA 124.29, QED 0.27
Compound (SMILES): Oc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1O
InChIKey: XGLLCMUCSWPKPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.48, ALogP 3.19, HBA 8, HBD 2, PSA 92.35, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: OOPUEIPMZHMRKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.35, ALogP 2.14, HBA 7, HBD 4, PSA 138.68, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: TUWAYASUNDRSML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 488.47, ALogP 2.13, HBA 9, HBD 3, PSA 123.22, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(=O)[nH]c3)o2)cc1
InChIKey: HKRNOOYNVBLPMN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.34, ALogP 1.42, HBA 6, HBD 3, PSA 131.08, QED 0.66
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(C)n1.Cl
InChIKey: YCNJXWPDTIPJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.36, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)C)n1.Cl
InChIKey: ACMANAOGOCCODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.41, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1
InChIKey: NNVQBCNICICYMD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: IMYYMBDKTCFMLO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)(C)C)n1.Cl
InChIKey: VZCUFERKHMSQLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1
InChIKey: DRZMRINCKLTNGP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1Cl
InChIKey: FOCUDMADBACNHZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.68, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIKey: IELBMUKKAXCMGF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1
InChIKey: JAWKGWGMMIPANC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.79, ALogP 1.57, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1
InChIKey: JMAKPLURQLXSHD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.76, ALogP 1.17, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human Jeko1 cells assessed as phosphorylated pRb at Ser780 level after 2 hrs by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: OTXUDMCUJYQEEE-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 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: JXQLUDIGMMJLLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.56, ALogP 2.68, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KYRNNDFYIFRNEW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.61, ALogP 3.41, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: ONABGKFPAQOVAG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.64, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: IXALCMDXGSZDGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 3.56, HBA 5, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(NCc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: XSOMTERRMCAGSK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.65, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MWSUIZKGNWELRF-UHFFFAOYSA-N
Target: Cell cycle checkpoint protein RAD1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60671
Assay: Inhibition of RAD1 (unknown origin) binding to ssDNA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: RKOOMTFLQHEJFF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.68, ALogP 2.95, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-MRVPVSSYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-QMMMGPOBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC1C(=O)NCCN1C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: LAJCAHFPXAHWMM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.64, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2
InChIKey: GCFCQBCBKXQUCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.35, ALogP 2.72, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
InChIKey: AKOLLOOKOCBFDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 3.68, HBA 9, HBD 1, PSA 98.98, QED 0.47
Compound (SMILES): CCCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: KSGKTOITXHOGGI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 416.74, ALogP 3.73, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: LYCGWUODYAKCJR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.68, ALogP 1.93, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human Jeko1 cells assessed as phosphorylated pRb at Ser780 level after 2 hrs by ELISA
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1
InChIKey: VTQGIZQKCPGUNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: VEFDUZNTHFBSFU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.5, ALogP 2.47, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NCDFJOWBEBTLBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.37, ALogP 2.3, HBA 8, HBD 3, PSA 133.97, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
InChIKey: DADSECVBBZZYMI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 3.98, HBA 9, HBD 1, PSA 98.98, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: CINFJKPJKCBEHV-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.73, ALogP 1.94, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: IJQMOYMWPPVLOA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.73, ALogP 4.14, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human Jeko1 cells assessed as phosphorylated pRb at Ser780 level after 2 hrs by ELISA
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CO)nc3ccccc32)ccc1Cl
InChIKey: FDKWBNMTKPSTKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.83, ALogP 1.71, HBA 6, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: FFIODSCICHFHOU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: DMHGHAFCFRGIAY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC(C)C)C2=O)C(=O)c2cc(O)c(O)c(CC(C)C)c2C1=O
InChIKey: QMQSAWHWCPIWPF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.56, ALogP 5, HBA 8, HBD 4, PSA 149.2, QED 0.4
Compound (SMILES): CSc1nc(Cl)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NLZOFAOZKQDCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.83, ALogP 2.11, HBA 7, HBD 2, PSA 121.76, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: JZVDVZMUHGSKGI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in membranes by radioligand assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1
InChIKey: DZKSQKSIOPMNAA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: MHNYBXVFZLPFIQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.75, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KPGBMKKTYAQUGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.86, ALogP 1.98, HBA 7, HBD 2, PSA 121.76, QED 0.47
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KGPDPAGUNPLPNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 383.89, ALogP 2.03, HBA 7, HBD 2, PSA 121.76, QED 0.44
Compound (SMILES): CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: QAMASBKIYJEUQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.88, ALogP 3.17, HBA 5, HBD 1, PSA 95.05, QED 0.65
Compound (SMILES): CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: KIJYPBCMKSZQGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.91, ALogP 3.56, HBA 5, HBD 1, PSA 95.05, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OBNJEGKQRUDUQM-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of rat Delta(5) fatty acid desaturase by cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]almorexant from recombinant human OX1R expressed in CHO cells
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42