lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIKey: WQGSTVFPWRFZTI-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 542.71, ALogP 4.98, HBA 5, HBD 2, PSA 97.43, QED 0.33
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: KFUGVEHCEVBFRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.75, ALogP 5.8, HBA 5, HBD 1, PSA 65.44, QED 0.43
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), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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(Cl)cc1
InChIKey: ARXGQLDPZZWOCY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 434.9, ALogP 5.5, HBA 6, HBD 0, PSA 65.22, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RBBNXICBBYZUEJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 393.46, ALogP 3.03, HBA 5, HBD 0, PSA 44.04, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
InChIKey: KODRKDOVQWYORQ-KRWDZBQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.4, ALogP 2.32, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSQYVFPUSJMCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 557.72, ALogP 3.74, HBA 6, HBD 2, PSA 100.67, QED 0.34
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/chicken/Korea/01310/2001 (H9N2)) neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 66480 nM (pChEMBL 4.179999828338623)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.37, ALogP 5.15, HBA 4, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(F)cc3)c2)c1
InChIKey: XJXXETPSJSPVGG-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.37, ALogP 4.76, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)c2)c1
InChIKey: RWENXESMVVFVNT-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.82, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FWHXSLFSGPLDBM-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 = 22 nM (pChEMBL 7.659999847412109)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 549.7, ALogP 5.64, HBA 6, HBD 2, PSA 87.22, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LGNFBCVMBVIXOU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.49, ALogP 3.42, HBA 5, HBD 0, PSA 44.04, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WGQJJEASPOENDD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.54, ALogP 4.2, HBA 5, HBD 0, PSA 44.04, QED 0.39
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: IWNLEEUFYZWVMW-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 31560 nM (pChEMBL 4.5)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 413.42, ALogP 2.71, HBA 5, HBD 1, PSA 77.15, QED 0.58
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XLVPDWNIBPFSSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.75, ALogP 4.13, HBA 6, HBD 2, PSA 100.67, QED 0.29
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 thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.89, ALogP 1.97, HBA 7, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: CTCRBAORDBWNPN-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.63, ALogP 4.24, HBA 5, HBD 2, PSA 84.99, QED 0.44
Compound (SMILES): CCNCc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: HXGCZFAFMWTKPO-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.57, ALogP 4.82, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: LMAUBLPXDXVPSK-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.61, ALogP 5.35, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MYTRTEZPNKENOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.47, ALogP 2.46, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): CN1C(C)(C)CC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1(C)C
InChIKey: FRMVCJCLNSUJSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.64, ALogP 4.78, HBA 9, HBD 3, PSA 123.22, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RMIVRCBSQPCSCQ-BDANYOJNSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.72, ALogP 6.5, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: DPUBIAZLOIDPEP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 4.3, HBA 3, HBD 1, PSA 62.82, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: QRWIMPDPKYXNEE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 4100 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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.79, ALogP 4.65, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(N3CCOCC3)nc12
InChIKey: ORJWZBKFHYBQDC-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 1.49, HBA 6, HBD 1, PSA 70.84, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: HHEHNTATPIXYKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 400.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.14, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NCCN(CC)CC)cc1)c1ccccc1
InChIKey: AOWURAHNMNLYFX-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 525.65, ALogP 4.44, HBA 5, HBD 4, PSA 102.57, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1Cl
InChIKey: RVICIOAWBPVVPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
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: 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 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: 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 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
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
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 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 6498 nM (pChEMBL 5.190000057220459)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.47, ALogP 2.3, HBA 8, HBD 3, PSA 153.14, QED 0.35
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WKOMSWJJHSMHTO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.53, ALogP 3.07, HBA 8, HBD 3, PSA 133.79, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: CRLKMDIFJAUNGQ-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 539.68, ALogP 4.78, HBA 5, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: LBZFXCHCPXGOBO-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.57, ALogP 4.47, HBA 4, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: IOGPBPHFHWRISB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.87, ALogP 2.84, HBA 5, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: KAAWXPGZQHJMQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 548.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 557.6, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: JKMYPJAZMANXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCNC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: VDGKVVOABLGJEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.47, ALogP 2.49, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(O)cc4)cc3)[nH]c2c1
InChIKey: FMHBOXDGWUJYGP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccccc1
InChIKey: GAWPXOIHRKJZND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: KHPXUXMWUXXXLH-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.6, ALogP 4.82, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
InChIKey: WNQUJFXCLQHRSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 488.47, ALogP 2.13, HBA 9, HBD 3, PSA 123.22, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WDYNAWBNNIUDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 2.48, HBA 9, HBD 2, PSA 134.25, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)[nH]c2c1
InChIKey: OMHVWLAJIHJHQO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10065 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 15634 nM (pChEMBL 4.809999942779541)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DLXGDQAWZVGPQU-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 575.69, ALogP 3.57, HBA 6, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(=O)[nH]c3)o2)cc1
InChIKey: HKRNOOYNVBLPMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 1.42, HBA 6, HBD 3, PSA 131.08, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NVYUAAKYNALZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.5, ALogP 2.48, HBA 9, HBD 2, PSA 154.07, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(C)n1.Cl
InChIKey: YCNJXWPDTIPJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.36, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(O)c4)cc3)[nH]c2c1
InChIKey: RZPKBRSPYLDGMK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(F)c4)cc3)[nH]c2c1
InChIKey: YCGOMZIVHHMKBQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: SZETXTFRBXNRRT-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 525.65, ALogP 4.67, HBA 5, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CC4)ccc31)OCO2
InChIKey: HXUVUUFEMYJLDB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 555.58, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)C)n1.Cl
InChIKey: ACMANAOGOCCODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.41, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1.Cl
InChIKey: TYAARHVMBUJJHW-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.43, ALogP 4.7, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4Cl)cc3)[nH]c2c1
InChIKey: BTFSQDGQHMPZAH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from His-tagged human BFL-1 (1 to 151 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: CKNHHTRTDCIBGT-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 539.68, ALogP 5.02, HBA 5, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)C)n1.Cl
InChIKey: IIAHRCHFWAORAO-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.58, ALogP 3.47, HBA 5, HBD 1, PSA 61.36, QED 0.71
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 8700 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: 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 2.87, 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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: YXUCEYHUMMDUOT-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 552.68, ALogP 3.58, HBA 6, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: LQJWRYRUWJQOAL-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: JZFXKOMAODIEPN-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.58, ALogP 3.25, HBA 5, HBD 1, PSA 61.36, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccncc4)cc3)[nH]c2c1
InChIKey: HZBKWRLKOSIYKI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
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: 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 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.76, ALogP 1.17, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1
InChIKey: PWAACAMQKVIVPZ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum Enoyl-ACP reductase using crotonyl-CoA as substrate peincubated for 5 mins measured after 10 mins of substrate addition by UV-vis spectrophotometry
Measurement: IC50 = 58950 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: OTXUDMCUJYQEEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: PHBCBKHRAVBVOI-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.59, ALogP 3.07, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: JXQLUDIGMMJLLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccn4)cc3)[nH]c2c1
InChIKey: LELDXIXNROTYAC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
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), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 359.64, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51