lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](O)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: NQMVPZBPGADIQN-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.35, ALogP 1.39, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)O
InChIKey: POBDSPXBIIAMTG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)O
InChIKey: POBDSPXBIIAMTG-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)N
InChIKey: CLYUZZLJBLEOOA-MLGOLLRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)N
InChIKey: CLYUZZLJBLEOOA-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): C[C@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-BXUZGUMPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-IUODEOHRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-IUODEOHRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-SMDDNHRTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-BXUZGUMPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by caliper assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: LWJQJBOPDYTMKC-KLNDKWMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.59, ALogP 2.97, HBA 8, HBD 3, PSA 104.39, QED 0.45
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CKMFTSBBYPXJFT-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02468 nM (pChEMBL 10.609999656677246)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by high throughput fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIKey: BMLRTLPESFVXBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: VJMYWLHHQXMODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: UVSLSTOAZHUYRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2cn1
InChIKey: OTTGJZVMJFEQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4n3C)CC2)c1
InChIKey: KXFNVJFOSNKNAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.56, ALogP 3.52, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3c[nH]c4ccccc34)CC2)c1
InChIKey: FJYOWAGOWYSGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIKey: DMVANBWXLUGNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.5, ALogP 4.52, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1
InChIKey: PECNNRFECBMDBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.48, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: VAFZNMGNFLJSPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)n1
InChIKey: RIHMIJGXAWWJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.5, ALogP 3.47, HBA 5, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: HLJCVRXGZMOFDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of recombinant Leishmania major NMT using GCGGSKVKPQPPQA[K-Biotin as peptide substrate incubated for 30 mins by scintillation luminescence counter analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.48, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): O=Cc1ccc2occc2c1
InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 146.14, ALogP 2.25, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): N#Cc1ccc2occc2c1
InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 143.14, ALogP 2.3, HBA 2, HBD 0, PSA 36.93, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: MBKIFLFRYIEMRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1C
InChIKey: VLHYFLPLTQFSPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.54, ALogP 4.38, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: CAWFRCMJYFIMLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)n1
InChIKey: VWNMUULEHNRJQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.53, ALogP 3.27, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1cc2ccccc2cn1
InChIKey: IKIWWXGJBAISGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 2.36, HBA 6, HBD 1, PSA 74.25, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1
InChIKey: YPKNRVSBLNMPFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.56, ALogP 4.12, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1cc2ccccc2cn1
InChIKey: AJIGPZIDDACLTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2cn1
InChIKey: RKLDGOMILCFJDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIKey: PEJKTDOJOAMLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: QOYFIOFBKVQOQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: PAAUBDWPMHOPRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: KAXPLEDCXIAJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: YDUOGPTWZPFZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: IQJMNZLVYKGIIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.48, ALogP 2.72, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: JZXUXPRHDPKHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccc1
InChIKey: MXPOQDYZUGUMLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.53, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1ccccc1
InChIKey: UIIXJYGCNLZGHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: AYAGRFXLIOXRCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)c1
InChIKey: HIHVVYZXHODHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CHWNCWDZWSQLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 2.12, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CXYBQVQGXXMVAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cccc(C)n3)CC2)c1
InChIKey: KUPPIFHNMMBQBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 2.73, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccnc1
InChIKey: OJEDMBNNWQTAKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIKey: JTNNQTQMGYMRGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: COSBNJYEIDBEST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in recombinant HEK293 cells by whole cell patch-clamp technique
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.51, ALogP 6.88, HBA 2, HBD 2, PSA 48.91, QED 0.3
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: QDMKBJCCHCGTOQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.5, ALogP 4.6, HBA 4, HBD 2, PSA 61.38, QED 0.58
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: JNJSRSUVKCYZLN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIKey: KAEZOVLEAHIZGN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: QGPHIACZTUTSAR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.52, ALogP 4.75, HBA 5, HBD 2, PSA 70.61, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1
InChIKey: ZDRXNMVEXXVGIO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.5, ALogP 4.31, HBA 5, HBD 3, PSA 81.61, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: KXMQLNZZFBQWDK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VDSMZEJGVOMCGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in recombinant HEK293 cells by whole cell patch-clamp technique
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: BAOUXBDVAPNGRU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1
InChIKey: CTEXWUFIJCMWCX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: ZDCRSQSGCDAAAC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIKey: WGPUIGWWPPLBBA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: IWTKLSNKJDHVML-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 483.51, ALogP 3.27, HBA 5, HBD 3, PSA 126.14, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: ZHDQJPLHDTXEKR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 518.58, ALogP 3.57, HBA 6, HBD 2, PSA 117.19, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: NHDBZQPHSRUJIZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 519.57, ALogP 2.82, HBA 6, HBD 3, PSA 143.21, QED 0.44
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O
InChIKey: OXRSLCFSOLYHEH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 501.5, ALogP 3.41, HBA 5, HBD 3, PSA 126.14, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1C(N)=O
InChIKey: UAYXTLWPZTYJEV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.96, ALogP 3.92, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): Cc1ccc(C(C)(C)CC(O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1
InChIKey: KBCDLIHQEVOPOI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.58, HBA 5, HBD 3, PSA 126.14, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: XDLANRATEHYNAI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 529.56, ALogP 4.19, HBA 5, HBD 3, PSA 126.14, QED 0.38
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2
InChIKey: OXLAICHJWSSTJE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.59, ALogP 3.5, HBA 6, HBD 2, PSA 117.19, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QKDCVEJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JLVUZSRCFYVLQG-ZSOGYDGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.4, ALogP 5.2, HBA 2, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: ACIYUYIAZNHVED-QKDCVEJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.44, ALogP 5.07, HBA 3, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZURQJVZWXQJVGJ-ZSOGYDGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.86, ALogP 5.71, HBA 2, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: QTEQNMQSANNRQL-QKDCVEJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.51, ALogP 4.46, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: MDWUZADCYVCQNO-ZSOGYDGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): O=C(O)c1cnccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JZWRBLGQVCTHKC-ZSOGYDGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
InChIKey: KGAYRJHUIIQQLX-QKDCVEJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.43, ALogP 4.76, HBA 3, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(O)c1cnncc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: OAIRCWVKNKXXQY-XYYAHUGASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.39, ALogP 3.85, HBA 4, HBD 2, PSA 95.42, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1
InChIKey: BDXXSFOJPYSYOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.5, ALogP 3.7, HBA 5, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Cc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QGRRHVRVRHDODY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: GATYYZKXXCNCED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 471.94, ALogP 4.9, HBA 7, HBD 1, PSA 97.92, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
InChIKey: ZMLPTFHGLRILHZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.53, ALogP 4.33, HBA 7, HBD 1, PSA 112.48, QED 0.53