lovingscience/chembl-v37-raw-activities huggingface dataset:
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/Anhui/1/2005(H5N1)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: 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 = 265 nM (pChEMBL 6.579999923706055)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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/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 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/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 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: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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/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 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 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 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 493.54, ALogP 3.13, HBA 8, HBD 1, PSA 92.08, QED 0.23
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 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 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 451.45, ALogP 2.31, HBA 7, HBD 3, PSA 111.87, QED 0.3
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 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 = 3300 nM (pChEMBL 5.480000019073486)
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(N3CCOCC3)ccc2c1=O
InChIKey: MKDDADZFUNGYKM-UUYOSTAYSA-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 = 6800 nM (pChEMBL 5.170000076293945)
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 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 = 6600 nM (pChEMBL 5.179999828338623)
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 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 = 5700 nM (pChEMBL 5.239999771118164)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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 ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin) using 3-o-methylfluorescein phosphate as substrate
Measurement: IC50 = 38760 nM (pChEMBL 4.409999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (unknown origin) using 3-o-methylfluorescein phosphate as substrate
Measurement: IC50 = 18180 nM (pChEMBL 4.739999771118164)
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)c3ccc(F)cc3)cn2)cc1)c1ccc(F)cc1
InChIKey: PCTGTTUPQSJKEK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 429.43, ALogP 5.53, HBA 3, HBD 2, PSA 71.09, QED 0.44
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 A23187-stimulated human neutrophils preincubated for 15 mins followed by A23187 stimulation and measured after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.24, ALogP 3.03, HBA 6, HBD 0, PSA 112.58, QED 0.37
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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-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 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-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 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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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(c2cnccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUMDASZKCLTWBH-YRJDIJRFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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-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 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-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 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-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 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)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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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-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 = 140 nM (pChEMBL 6.849999904632568)
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-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 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-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 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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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-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 0.25
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-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 668.71, ALogP 7.17, HBA 7, HBD 4, PSA 110.22, QED 0.23
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), Mus musculus
UniProt: Q61606
Assay: Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 1530.4 nM (pChEMBL 5.820000171661377)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 172.2 nM (pChEMBL 6.760000228881836)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 4818.2 nM (pChEMBL 5.320000171661377)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 624.3 nM (pChEMBL 6.210000038146973)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 71.8 nM (pChEMBL 7.139999866485596)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
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: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 347.37, ALogP 2.15, HBA 5, HBD 1, PSA 97.35, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIKey: WDYAMQDMOIBNMY-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: PUEJFRHBDUMKFW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: AMSHGNLYOCWZQJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.38, ALogP 2.72, HBA 4, HBD 1, PSA 73.56, QED 0.92
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: BHRLUDBBBQADLO-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 426.27, ALogP 2.91, HBA 5, HBD 1, PSA 97.35, QED 0.81
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: QIWDCQGAKYSSDT-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): COc1cc(C#N)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: XZFPQYCBABIEMG-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 2118.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.4, ALogP 2.16, HBA 6, HBD 1, PSA 106.58, QED 0.86
Compound (SMILES): COc1cc(Cl)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: VVOLULWSSXEMRK-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(F)c1
InChIKey: GZWMIPIQOGEGRP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 2.43, HBA 5, HBD 1, PSA 82.79, QED 0.87
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1
InChIKey: KPYBKWDWWZIWNE-YTEMWHBBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0.1 uM chromone 1 by flow cytometry
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIKey: XPJOGIGKCTXMJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of 50 nM SET7 (unknown origin)-mediated methylation of histone H3(1-20)cys-biotin at 15 to 50 uM after 5 mins by scintillation proximity assay in presence of [3H]-S-adenosyl-methionine
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.49, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.26
Compound (SMILES): Cc1nnc(C)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BAAHTFHSCKWFDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHO cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.43, ALogP 3.14, HBA 5, HBD 0, PSA 43.18, QED 0.77
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: MXRUKGSLFINORK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHO cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.61, ALogP 4.94, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: KAYZHTXDZMMYRS-KGNLUTAVSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 563.68, ALogP 1.48, HBA 11, HBD 4, PSA 151.65, QED 0.22
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 receptor-mediated chemotaxis in human basophils
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KWSIQJUNYMMCTB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay
Measurement: Kd = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 614.65, ALogP 3.42, HBA 8, HBD 2, PSA 167.82, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: HXHFRPBXBAQSDS-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 496.52, ALogP 4.48, HBA 6, HBD 3, PSA 119.93, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat recombinant GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as reduction in current response
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: CYWGQHJAUWDZKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 2.94, HBA 8, HBD 3, PSA 103.76, QED 0.46