lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: PQZACRBVZDBFDV-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 504.72, ALogP 5.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SBNOUSIFZCQQID-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.75, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length GST-tagged CDK2 (1 to 298(end) amino acids)/Cyclin E1 (1 to 410(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CNCCCC(C#N)(c1ccccc1C)C(C)C
InChIKey: VTFYVPYYPOIEIU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 244.38, ALogP 3.41, HBA 2, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CN(C)CCC(=O)c1cc2c(cc1Br)OCCCO2
InChIKey: AAUXSCJWHPEDAN-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.21, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FJPCLEAXXQFJFD-KTHKBMNISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 611.74, ALogP 0.75, HBA 7, HBD 6, PSA 199.61, QED 0.17
Compound (SMILES): N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NLSMVHZVUXJRBT-AQRCPPRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 766.9, ALogP -0.12, HBA 11, HBD 8, PSA 248.94, QED 0.11
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VONFJXUWECQUIR-CJKOIZGMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 5974 nM (pChEMBL 5.21999979019165)
Descriptors: MW 794.96, ALogP 0.66, HBA 11, HBD 8, PSA 248.94, QED 0.12
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIKey: RJMZIUFNDNYWDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Competitive inhibition of human recombinant AKR1C1 Leu308Ala mutant by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 248.66, ALogP 3.41, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CNCCCCOc1ccc(C)cc1OC
InChIKey: LTGSNCRURKZBPD-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.32, ALogP 2.38, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1
InChIKey: PQSPRJCWUCYYOV-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 282.41, ALogP 1.76, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: BWRRMRDTWHDSFT-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.83, ALogP 2.49, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1
InChIKey: FCAQXYFPTFDQEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 402.83, ALogP 4.48, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: PWZLUGHNDYWEDU-QHCPKHFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccccc2)c1
InChIKey: QKLZHVMWTSBUFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: PEFPYUBFXFOFOB-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 581.58, ALogP 7.26, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JGRAAQQKBSBAQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 621.1, ALogP 8.33, HBA 5, HBD 2, PSA 76.18, QED 0.14
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
InChIKey: HVPCZZNYFVJIQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged 15-LOX-1 Q547L mutant expressed in sf9 cells using arachidonic acid as substrate by UV-Visible spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.52, ALogP 6, HBA 6, HBD 0, PSA 65.22, QED 0.19
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1
InChIKey: TWSMBNBBXDQFQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 2273 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12
InChIKey: QAGFDTOVQKCZRK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 505.98 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.5, ALogP 5.32, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1
InChIKey: DEFCRCHSGYRKLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: GASOVDDSXLJYME-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 429.44, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIKey: ZSIZOKHLIKKQIV-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.41, ALogP 3.56, HBA 4, HBD 1, PSA 67.92, QED 0.43
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: DATCFVVEPPDLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-GGSCPBHOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: RIIMHERUTFJZHJ-HXUWFJFHSA-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 369.37, ALogP 2.69, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl
InChIKey: DPSHILIRGGPLQK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.86, ALogP 5.54, HBA 7, HBD 1, PSA 78.91, QED 0.43
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1
InChIKey: ZANDCCMLBMLTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 400.46, ALogP 4.84, HBA 6, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GRSRJXGZMHCKBH-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 397.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity at human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1
InChIKey: UMDYWJMXLQFIAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIKey: RXFRPDBUNFLLMH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 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)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIKey: GABMJOBOOPAAAJ-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)c(F)c1
InChIKey: PZFJYEFQIBGVIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.43, ALogP 3.33, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIKey: WQGSTVFPWRFZTI-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
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), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 331.32, ALogP 2.32, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: IXGXVDWUAASEAH-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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/California/08/2009(H1N1)) wild type neuraminidase expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 93770 nM (pChEMBL 4.03000020980835)
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: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.37, ALogP 5.15, HBA 4, HBD 3, PSA 102.04, QED 0.49
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: TZGLGDNNNMVJMI-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 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): O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1
InChIKey: WMXDIPVFXWNELM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by Hot Spot filtration binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 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: 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 494.76, ALogP 3.86, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1
InChIKey: JRKYKAKARRYSSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by Hot Spot filtration binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by Hot Spot filtration binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.49, ALogP 2.75, HBA 8, HBD 1, PSA 90.8, QED 0.52
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 fluorescence polarization 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 fluorescence polarization 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): 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 relative to total pRb level
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: IOGPBPHFHWRISB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.87, ALogP 2.84, HBA 5, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl
InChIKey: ABLVCEKUEJSYQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.91, ALogP 3.39, HBA 6, HBD 2, PSA 118.8, QED 0.37
Compound (SMILES): Oc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1O
InChIKey: XGLLCMUCSWPKPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by Hot Spot filtration binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR 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): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(CN)c1
InChIKey: AKLBWCHTGHQPMA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: SDSKFWHQCNBICO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, 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: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: 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 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: 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 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1
InChIKey: DRZMRINCKLTNGP-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 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 fluorescence polarization assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
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: 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 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: 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 = 2150 nM (pChEMBL 5.670000076293945)
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: 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 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: 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 = 3940 nM (pChEMBL 5.409999847412109)
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 relative to total pRb level
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
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: 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 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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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: 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 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: 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 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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 fluorescence polarization 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: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
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: 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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.68, ALogP 2.95, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CC1C(=O)NCCN1C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: LAJCAHFPXAHWMM-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 = 2030 nM (pChEMBL 5.690000057220459)
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: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 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: 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 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: 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 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 relative to total pRb level
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.5, ALogP 2.47, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
InChIKey: DADSECVBBZZYMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
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: 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 = 470 nM (pChEMBL 6.329999923706055)
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: 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 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: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 relative to total pRb level
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54