lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nnc(-c3cccc(C)c3O)n2N)c1O
InChIKey: HVISQYAZFODLKT-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as substrate by colorimetric analysis
Measurement: Ki = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 296.33, ALogP 2.35, HBA 6, HBD 3, PSA 97.19, QED 0.63
Compound (SMILES): Nn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIKey: MNSLOKYTBABVMK-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as substrate by colorimetric analysis
Measurement: Ki = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 305.17, ALogP 3.63, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Nc1cccc(-c2nnc(-c3cccc(N)c3)n2N)c1
InChIKey: LTRPHOFGMGBGIO-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as substrate by colorimetric analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.31, ALogP 1.49, HBA 6, HBD 3, PSA 108.77, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XIYBNXSKWUTRCW-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: AIBCSEZIBMKBSI-SOIKFHLCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase H274Y mutant using MU-NANA as substrate after 1 hr
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 340.42, ALogP 0.38, HBA 4, HBD 4, PSA 126.04, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/O)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: RBSNCAARCFXQRL-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase H274Y mutant using MU-NANA as substrate after 1 hr
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.4, ALogP 0.14, HBA 5, HBD 5, PSA 146.27, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUVFSXFHLMSSND-YBLLWXDASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1312.58
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: NGKUNEIWHJUHOB-CRUUWIKHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1499.79
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PFKNKOCDDDTFKY-AUKLCZKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1410.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PPNJXKKEHFMDRB-AUKLCZKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1386.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: UYZAGZOZDGSJIE-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1398.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: OECZLZOWMSQQFZ-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1374.7
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: SQEAODPEBQMPPL-XSZSOOCPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1364.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GNJDFZOSGYJNQM-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1396.66
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: KLABEMRVALZJOH-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis
Measurement: Ki = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1372.68
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: SLZOZHRDAPBUAU-AWSRYXRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1384.65
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MNDLMJQJZCHYAR-AWSRYXRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1360.67
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: ACNPMZFMSRFWEG-JUZAAQJGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1350.64
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(Cl)cc2)c1O
InChIKey: VTQXXHXXOWGUNC-FMQUCBEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc(Cl)c2)c1O
InChIKey: QHSCARHMNIQUDB-FMQUCBEESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(C)CC3)ccc2c1=O
InChIKey: IHDHOSNNIDPFIE-MYYYXRDXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 493.54, ALogP 3.13, HBA 8, HBD 1, PSA 92.08, QED 0.23
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CC)CC3)ccc2c1=O
InChIKey: FBTSPZHZBNPBJD-QQXSKIMKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RNase H function of recombinant reverse transcriptase using an 18-nt 3'-fluorescein-labeled RNA annealed to complementary 18-nt 5'-dabsyl-labeled DNA as substrate after 10 mins by fluorescence spectrometer analysis
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 507.56, ALogP 3.52, HBA 8, HBD 1, PSA 92.08, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(C(C)=O)CC3)ccc2c1=O
InChIKey: JZQFSAXHRUPVFQ-YSMPRRRNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 521.55, ALogP 3.05, HBA 8, HBD 1, PSA 109.15, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N(C)C)ccc2c1=O
InChIKey: ZZMKZLQBXWJVAC-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 438.46, ALogP 3.44, HBA 7, HBD 1, PSA 88.84, QED 0.26
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O
InChIKey: FWRADIHOUGEKLC-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 451.45, ALogP 2.31, HBA 7, HBD 3, PSA 111.87, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: ZTHMMLIIGFTUTN-QRVIBDJDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 465.48, ALogP 2.65, HBA 7, HBD 2, PSA 103.08, QED 0.33
Compound (SMILES): CCN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: PCGXJDLBOWFUOK-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 479.51, ALogP 3.04, HBA 7, HBD 2, PSA 103.08, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: YGAIOUYYDSNVJU-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 493.49, ALogP 2.57, HBA 7, HBD 2, PSA 120.15, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCSCC3)ccc2c1=O
InChIKey: KFJKWJCZUVCEKI-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.51, ALogP 3.45, HBA 7, HBD 2, PSA 99.84, QED 0.32
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIKey: MKDDADZFUNGYKM-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 2, PSA 109.07, QED 0.34
Compound (SMILES): CN(C)c1ccc2c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1
InChIKey: QFESMEDTRXXQRC-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.4, ALogP 2.96, HBA 6, HBD 2, PSA 99.84, QED 0.37
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CCCCl)CC3)ccc2c1=O
InChIKey: SLQRDNFXIQFIDX-MYYYXRDXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 527.98, ALogP 3.65, HBA 7, HBD 2, PSA 103.08, QED 0.19
Compound (SMILES): CN(C)CC(O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: XJBTVKIGCWNSPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.55, ALogP 1.18, HBA 8, HBD 1, PSA 71.86, QED 0.73
Compound (SMILES): CC(=O)NCC(O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: KGKKYNPHBHTGSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.54, ALogP 0.76, HBA 8, HBD 2, PSA 97.72, QED 0.67
Compound (SMILES): CC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: VCLRIAOEGHANHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.54, ALogP 1.79, HBA 7, HBD 1, PSA 77.49, QED 0.7
Compound (SMILES): c1nc(N2CCCC2)c(N2CCCNCC2)nc1-c1cc2cn[nH]c2cn1
InChIKey: ANMTYCAVHSXLKM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.46, ALogP 1.81, HBA 7, HBD 2, PSA 85.86, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cncc(N2CCCNCC2)n1
InChIKey: JCDRCWSMYQGAAF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 294.36, ALogP 1.82, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12
InChIKey: FWLLRTWYRORQAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.39, ALogP 2.13, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1
InChIKey: BAZUXDNJMMZAKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 50960 nM (pChEMBL 4.289999961853027)
Descriptors: MW 372.38, ALogP 5.04, HBA 4, HBD 2, PSA 84.48, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIKey: HMVQTTRBGLWFFW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 21190 nM (pChEMBL 4.670000076293945)
Descriptors: MW 606.76, ALogP 6.52, HBA 6, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: QRBHPRNSIBXUOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 614.75, ALogP 6.34, HBA 4, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)cc1)C1CCN(C(=O)c2ccco2)CC1
InChIKey: UKYOUOAVIWGVLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 594.67, ALogP 5.52, HBA 6, HBD 2, PSA 125.1, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)cn2)cc1)c1ccccc1
InChIKey: DRMCFCGQNOWADD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.45, ALogP 5.25, HBA 3, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cn2)cc1)c1ccc(F)cc1
InChIKey: PCTGTTUPQSJKEK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin) using 3-o-methylfluorescein phosphate as substrate
Measurement: IC50 = 17760 nM (pChEMBL 4.75)
Descriptors: MW 429.43, ALogP 5.53, HBA 3, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCCCC3)cn2)cc1)C1CCCCC1
InChIKey: ZWDIZQUEKDNVSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 405.54, ALogP 5.79, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: PENUYFIKYBEYBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.24, ALogP 3.03, HBA 6, HBD 0, PSA 112.58, QED 0.37
Compound (SMILES): O=C(Oc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: CMBSDXYRJXGTDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.21, ALogP 2.72, HBA 6, HBD 0, PSA 112.58, QED 0.37
Compound (SMILES): CCCc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: NOGRHFAZXWMRHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 330.3, ALogP 3.67, HBA 6, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Oc1cccc(Cl)c1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GSTHFOGWYKTHSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.1, ALogP 4.03, HBA 6, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WFKUTCSJWDWLLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.31, ALogP 4.39, HBA 6, HBD 0, PSA 112.58, QED 0.29
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: XETLONOKCAMDQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.31, ALogP 4.39, HBA 6, HBD 0, PSA 112.58, QED 0.29
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: HCOVQZMTFULNHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 293.28, ALogP 3.97, HBA 4, HBD 0, PSA 69.44, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(F)(F)F)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: OSOQQVRPRYQREM-OSOUPTDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 664.56, ALogP 7.08, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC1(CC[C@H](c2ccc(C(=O)NCc3nn[nH]n3)cc2)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)CC1
InChIKey: AEKFXNJTXXOQMH-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 650.66, ALogP 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JZVVPVMTDPANQX-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 636.22, ALogP 7.05, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UMDCPMLQYQJRGI-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.76, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JNOOMJGFUMIRDK-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 618.23, ALogP 6.91, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZMYPBFYALCUUCY-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 601.77, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DKCXNFYTMRUNDY-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: SDNURFLZOHLGIZ-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.77, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HHMFHVLBGYLOLS-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 619.76, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUASEUOFVJFICE-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): COc1cccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1
InChIKey: QWLFOKHFURUCSA-JAHNLGOSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 613.81, ALogP 6.27, HBA 7, HBD 2, PSA 125.46, QED 0.29
Compound (SMILES): COc1ccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)cc1
InChIKey: CLUJBHXFHKEVAR-JAHNLGOSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 613.81, ALogP 6.27, HBA 7, HBD 2, PSA 125.46, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cncc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ARMQEXPEPILDKM-JWCTYCETSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 619.21, ALogP 6.31, HBA 7, HBD 2, PSA 129.12, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ncccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WLPYVUOHZRLBBD-FOAQLYRWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.77, ALogP 6.68, HBA 7, HBD 2, PSA 129.12, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cnccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUMDASZKCLTWBH-YRJDIJRFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 652.77, ALogP 6.68, HBA 7, HBD 2, PSA 129.12, QED 0.28
Compound (SMILES): CC(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: UDQQEELCEYXDFO-RGRSNQPISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 638.64, ALogP 7.18, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): CC[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: DBTLAKRZPVHNGJ-CQUPSJMFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 624.62, ALogP 6.93, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C)CC2
InChIKey: SFOQNXCTRWOOCM-LFXNZHFRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 610.59, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCCC2
InChIKey: OUDFNHMFVLVOMJ-XMMPIXPASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 596.56, ALogP 6.3, HBA 6, HBD 2, PSA 116.23, QED 0.32
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: JXEGEOADVWSIAV-OAQYLSRUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.5, ALogP 5.37, HBA 6, HBD 2, PSA 116.23, QED 0.39
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HJKJOOGZBWPJHY-RQDKSTKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 642.67, ALogP 8.33, HBA 4, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UEOWVVNOBYAFMV-YRJDIJRFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 638.64, ALogP 7.89, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: TZWQVYGBPOVEEF-BTRMAUFGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 658.67, ALogP 7.3, HBA 5, HBD 3, PSA 119.3, QED 0.26
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: TZWQVYGBPOVEEF-HPUVCFIGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 658.67, ALogP 7.3, HBA 5, HBD 3, PSA 119.3, QED 0.26
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1
InChIKey: FKLMGSIRRLOLAI-CWXOALQISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): C[C@@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1
InChIKey: FKLMGSIRRLOLAI-DKSWOAJGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HYLCQUYHDANSLY-UDUUFVARSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DTDINNGNEVHZRS-OWWAFECUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.64, ALogP 7.94, HBA 4, HBD 2, PSA 99.07, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCS(=O)(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: VQDSZALDDISTPV-IAGXLSCVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.72, ALogP 7.74, HBA 5, HBD 2, PSA 116.14, QED 0.26
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC2=NNNN2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IFWUAXZSONLVMY-RQDKSTKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 668.71, ALogP 7.17, HBA 7, HBD 4, PSA 110.22, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1)c1nnn[nH]1
InChIKey: SSFDSCROUPZZIQ-ZMEZJGNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.7, ALogP 8.13, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1)c1nnn[nH]1
InChIKey: SSFDSCROUPZZIQ-DNAZJDAQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.7, ALogP 8.13, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: QSZJSUYLKJZUKX-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 652.67, ALogP 7.57, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
InChIKey: IRYZTIMDNVDWKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.31, ALogP 1.79, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): C[C@](O)(COc1ccccc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: LSZVTFLMUXBNKI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.36, ALogP 2.28, HBA 4, HBD 1, PSA 73.56, QED 0.94
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: URFJTFLKZYWYJR-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1cccc(F)c1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: YCQHDOUCTPXMLD-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1ccccc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: DVYDOAZUHWNKGO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: GJHJRGLJWHMEEG-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1cccc(Cl)c1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: ALPRHVRABPVNJO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccccc1Cl)C(=O)N1CCc2c(C#N)cccc21
InChIKey: HBOKTUYVRUPMDS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: TUHLFBMOHFOMAY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 401.26, ALogP 3.04, HBA 4, HBD 1, PSA 73.56, QED 0.86
Compound (SMILES): C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: CYCYHRPVGBSSHF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 390.36, ALogP 3.3, HBA 4, HBD 1, PSA 73.56, QED 0.87
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIKey: HELNSFBKNADYJI-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 352.39, ALogP 2.29, HBA 5, HBD 1, PSA 82.79, QED 0.89
Compound (SMILES): COC(=O)c1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIKey: GCUMDODJOAYRHG-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 380.4, ALogP 2.06, HBA 6, HBD 1, PSA 99.86, QED 0.8
Compound (SMILES): C[C@](O)(COc1ccc(-c2cocn2)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: ALLJOJGFZFRYAA-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 1, PSA 99.59, QED 0.72
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: VHLMFSNVTYEYOE-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 347.37, ALogP 2.15, HBA 5, HBD 1, PSA 97.35, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccccc1C(F)(F)F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: HKSQXYRDGXGQEU-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.36, ALogP 3.3, HBA 4, HBD 1, PSA 73.56, QED 0.87
Compound (SMILES): C[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIKey: SKDVDQLYZLGNFP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 347.37, ALogP 2.15, HBA 5, HBD 1, PSA 97.35, QED 0.91