lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2N)cc(OC)c1OC
InChIKey: NNUDZSBFWBBRKN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.41, ALogP 4.49, HBA 5, HBD 2, PSA 82.81, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2NC(=O)[C@@H](C)NC(C)=O)cc(OC)c1OC
InChIKey: LDOAFDIKGGKMDG-CQSZACIVSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 527.52, ALogP 4.37, HBA 6, HBD 3, PSA 114.99, QED 0.38
Compound (SMILES): COc1cc(C(=O)N(C)c2ccc(-c3cccnc3)cc2F)cc(OC)c1OC
InChIKey: BOSTUWJUUIFRJM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.42, ALogP 4.19, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): COc1cc(OC)c(C(=O)N(C)c2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: WWEHYGLGFQCKSD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 396.42, ALogP 4.19, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.4, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccnc2cc(-c3ccc(OC)c(OC)c3)cnc12
InChIKey: XVYCWTBCNHCOBJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)cc1OC
InChIKey: CYDLLRAWQLOGHD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: XKQSVMYEIWRJRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]EB from rat nAChR alpha4beta2 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2cccnc2)cc1
InChIKey: ZGLJYEZERNATQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]EB from rat nAChR alpha4beta2 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.59, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: OFFQILYITMDIRE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]EB from rat nAChR alpha4beta2 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1cc2oc(-c3ccc(CN4CCCC4)cc3)cc(=O)c2cc1OC
InChIKey: SHPCADFURJJOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)ccc1O
InChIKey: BMYVBFWCLHRHTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)cn1
InChIKey: INYFZUAYEBZZFA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)Nc4ccccc4)ccnc3c2)cn1
InChIKey: KPKNYMHRGSSSOG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NCc4ccccc4)ccnc3c2)cn1
InChIKey: VVHXXHFJRLVGEJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NCCc4ccccc4)ccnc3c2)cn1
InChIKey: OKCZVVCPRPBMFA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIKey: YENRXHUCHIMRDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 386.86, ALogP 4.79, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIKey: ILFCCNWAYAKTGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 442.97, ALogP 6.35, HBA 6, HBD 3, PSA 87.14, QED 0.19
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIKey: UPRVFMBNCGRTAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.03, ALogP 7.13, HBA 6, HBD 3, PSA 87.14, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O
InChIKey: ILCZJJNFQICUSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.04, ALogP 6.2, HBA 7, HBD 3, PSA 118.2, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)C(=O)O
InChIKey: LJNZOEDPQZEKCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.01, ALogP 7.18, HBA 6, HBD 2, PSA 84.34, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)C(=O)O
InChIKey: GCOWGQRVXBEWBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.04, ALogP 6.98, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: IDGYVVQDLWAJKN-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: VGZLTSKIWGVWCM-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccccc2/N=N/c2ccccc2)C1
InChIKey: CYPKVNMTQQPHHG-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: WCBYBFHLMDMYRW-RBGJJZJSSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-RBGJJZJSSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): CN(Cc1ccc(Br)o1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: AXMHVAFQMVTFMC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.17, ALogP 3.93, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc3cc(F)ccc3[nH]2)o1
InChIKey: RRQCZGAPYJCYMB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.31, ALogP 3.48, HBA 2, HBD 1, PSA 49.24, QED 0.8
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: HZEQDLVVOBQKQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 303.37, ALogP 3.72, HBA 2, HBD 1, PSA 59.89, QED 0.78
Compound (SMILES): COCCN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: XPZUHIWDBUCJJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.33, ALogP 3.19, HBA 3, HBD 1, PSA 58.47, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: PQHGXQQWWSLYNP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.34, ALogP 4.83, HBA 2, HBD 1, PSA 49.24, QED 0.73
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N(Cc1ccco1)Cc1ccco1
InChIKey: NSDOFHLFVLYCLS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.34, ALogP 4.34, HBA 3, HBD 1, PSA 62.38, QED 0.59
Compound (SMILES): CN(Cc1ccc(Br)s1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: OKKABFIPSDJEGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.24, ALogP 4.4, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): CN(Cc1cccs1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: GWAUCANDJHHLRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 288.35, ALogP 3.64, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccccc3[nH]2)C(C)C)o1
InChIKey: QPHNDZRMCFNBNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc2cc(C(=O)N(Cc3ccc(C)o3)C(C)C)[nH]c2c1
InChIKey: DJXCHFZTNXMPTB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.4, ALogP 4.43, HBA 2, HBD 1, PSA 49.24, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N(Cc3ccc(C)o3)C(C)C)cc2c1
InChIKey: YNKJZHDNEPORMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.4, ALogP 4.43, HBA 2, HBD 1, PSA 49.24, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N(Cc3ccco3)C(C)C)cc2c1
InChIKey: NRQUMAXPACAISV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3cc(F)ccc3[nH]2)C(C)C)o1
InChIKey: QRXJPJQSENMXRX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in androgen receptor transcriptional activity after 3 days
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc2cc(C(=O)N(Cc3ccco3)C(C)C)[nH]c2c1
InChIKey: UOSMWCXKFYAYKX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.37, ALogP 4.12, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3cccc(F)c3[nH]2)C(C)C)o1
InChIKey: CSKGNFWVQRRIAR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccc(F)cc3[nH]2)C(C)C)o1
InChIKey: IPNVPNVJGPSXDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: PSQCHNPCTQXROI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.33, ALogP 3.95, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): CC(C)N(Cc1ccco1)C(=O)c1cc2ccc(F)cc2[nH]1
InChIKey: RDWYIZRHLPRFPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.33, ALogP 3.95, HBA 2, HBD 1, PSA 49.24, QED 0.79
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 3826.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)C(=O)O
InChIKey: UNBZVXLYWABHDL-JMCQEQFNSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 3549.36
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: CSDMTSUKWZSLFJ-HBUOFYPBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3768.63
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WWSJIAVNPYUEBY-OGKXREFASA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3808.62
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MCGJBNKISNZAMW-VREGRMLSSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3750.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)CC)C(=O)O
InChIKey: NEDZTWJEMKGVJE-LEWRVJLESA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3625.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NUDCOUZYTPRIML-AXCGLNHNSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 3863.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)O
InChIKey: SXGQLCNPKCVMLU-CDRPAWAASA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3663.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HSERMTLHCIXUAC-GDEJYUCTSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3735.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FWXMJJGACXALON-QDVVETDMSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3735.57
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LQNTUUKYSHJFOG-OHIWCTAKSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 3622.41
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: NOZCSAQVJZMEEQ-XOQHTCFYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 3764.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: CTAJQDCPWGMPEZ-RTUCLSQASA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 3691.56
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: RYRFEUDOYVBSLW-GGYACMJVSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3764.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: KRPKETVGRSIQCP-IHWXGEDVSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 3691.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3825.68
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: AOBDEBYCGNQCGK-OGKXREFASA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 3839.71
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VWXLFNUWVGBFPL-OGKXREFASA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3840.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)Nc1ccccc1)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QNKZEONOQHPXDA-PCSBBOSSSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3901.78
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JRIAYPJUOROKIE-QAVLKTICSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 3850.66
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OATCDCCMPZEAAY-SRBFOYSHSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 3831.57
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N)c12
InChIKey: FUPLJXWGPRIIQW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.17, ALogP -0.01, HBA 5, HBD 3, PSA 117.4, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: XPJSDAVSTGFBKS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.32, ALogP 2.18, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C
InChIKey: ZNAYXHSDZPSFLO-UWXUHECCSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 522.72, ALogP 3.7, HBA 6, HBD 6, PSA 138.45, QED 0.19
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli by ITC assay
Measurement: Kd = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): COC(=O)/C(C#N)=C(\C#N)c1ccc(Br)o1
InChIKey: BXHICFNKLCTTOS-VOTSOKGWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 5 mM GSH by HPLC
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.06, ALogP 2.02, HBA 5, HBD 0, PSA 87.02, QED 0.47
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]
InChIKey: NSGRKGBYCJDUFV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.41, ALogP 0.63, HBA 10, HBD 2, PSA 254.18, QED 0.3
Compound (SMILES): N#CC(C(=O)Nc1cccc(C(F)(F)F)c1)C(=S)Nc1ccccc1Cl
InChIKey: JBTPUMQIJZGWRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.81, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.72
Compound (SMILES): NNC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: FMAPRMDTIAZYPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.33, ALogP 0.63, HBA 7, HBD 3, PSA 116.03, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(-n2sccc2=O)cc1
InChIKey: BZBRYBISKLKJCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 249.29, ALogP 2.08, HBA 5, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2C/C=N/Nc2ccc(Cl)cc2)cc1
InChIKey: PPAOBOHNCAUWEH-WOJGMQOQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.79, ALogP 3.26, HBA 6, HBD 1, PSA 67.99, QED 0.58