lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: MNODGVITNFISIZ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 286.34, ALogP 1.23, HBA 5, HBD 2, PSA 84.39, QED 0.87
Compound (SMILES): CCN(CC)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)c1
InChIKey: MIWUDMPXXCHALX-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.63, ALogP 5.55, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: IRAQZZSMFOUNQT-FCQUAONHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.49, ALogP 4.41, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DJQVUYJBUCHJDH-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.71, ALogP 4.04, HBA 6, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: XHZZMNTTZRYNDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.84, ALogP 4.2, HBA 4, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: ILTOWJWTXZWTIC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.8, ALogP 4.33, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CO)nc3ccccc32)ccc1Cl
InChIKey: FDKWBNMTKPSTKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.83, ALogP 1.71, HBA 6, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: UWVSLXNFMJFARF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 529.55, ALogP 4.73, HBA 7, HBD 2, PSA 124.29, QED 0.32
Compound (SMILES): O=C(O)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N1CCOCC1
InChIKey: WBRSHUABXSLYNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.75, ALogP 1.9, HBA 4, HBD 2, PSA 95.52, QED 0.89
Compound (SMILES): O=C(O)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CDGNCNLGIFVIFQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.91, ALogP 5.27, HBA 3, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: UYAHRXNGFXMMIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: UMTHYZRGNSKLPP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.46, ALogP 4.29, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BITOVZIDEAIQGL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 367.41, ALogP 3.68, HBA 3, HBD 2, PSA 88.84, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)[nH]c2c1
InChIKey: IGGVMYFHUHFVNK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.55, ALogP 6.03, HBA 4, HBD 1, PSA 62.82, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccn2cc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: QBKAATYCRQYMOC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.43, ALogP 4.07, HBA 4, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccco1
InChIKey: BKGWDUNOEZJBOB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.51, ALogP 3.94, HBA 7, HBD 1, PSA 86.09, QED 0.41
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc32)n1Cc1ccco1
InChIKey: YSVGZTIVRGTXFJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.51, ALogP 3.67, HBA 8, HBD 1, PSA 89.33, QED 0.44
Compound (SMILES): CN1CCC12CCN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)CC2
InChIKey: JGLTVCVKQGVHKR-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.11, ALogP 3.74, HBA 6, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): O=C1CC2(CCN(C(=O)OC3([C@H]4COC[C@@H](CC5CC5)N4S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)N1
InChIKey: ZTSMFALKIKFNQE-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 538.07, ALogP 2.92, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: FFIODSCICHFHOU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: DMHGHAFCFRGIAY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CCOC(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: UPAJWCCLTWLRGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.52, ALogP 4.38, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): COC(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: CPRBKHRDCHFEQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.49, ALogP 3.99, HBA 7, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)n1C
InChIKey: KVIZEBGKEPDALA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.51, ALogP 5.33, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(Cl)cc3)c2)n1C
InChIKey: OUTZUTDVMURDAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.97, ALogP 5.84, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C)c4ccccc4)c23)C1
InChIKey: QQTRHLQUUWPNNO-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.47, ALogP 3.94, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1
InChIKey: HWDOWDDBEOZIIE-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.5, ALogP 4.33, HBA 5, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC(C)C)C2=O)C(=O)c2cc(O)c(O)c(CC(C)C)c2C1=O
InChIKey: QMQSAWHWCPIWPF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.56, ALogP 5, HBA 8, HBD 4, PSA 149.2, QED 0.4
Compound (SMILES): Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1
InChIKey: IATGNHOMUXVGCQ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 320.78, ALogP 1.89, HBA 5, HBD 2, PSA 84.39, QED 0.88
Compound (SMILES): CSc1nc(Cl)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NLZOFAOZKQDCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.83, ALogP 2.11, HBA 7, HBD 2, PSA 121.76, QED 0.49
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: JEGIDMXCKDARQV-VHXPQNKSSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.51, ALogP 4.5, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccccc1)c1ccccc1
InChIKey: PNZJQNWUMDRJGB-FCQUAONHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.48, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: ZYSFQPYDGIWDSA-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.63, ALogP 4.28, HBA 5, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: XCIOYIKQWJXFSP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 388.25, ALogP 4.85, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: XHKWPBNILHLDFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 432.7, ALogP 4.96, HBA 3, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: JZVDVZMUHGSKGI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: XJLNQOIHQWKQEL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.49, ALogP 4.66, HBA 3, HBD 2, PSA 86.29, QED 0.43
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC(N5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WTGYPEXVSDUQOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 556.59, ALogP 3.78, HBA 9, HBD 2, PSA 114.43, QED 0.47
Compound (SMILES): O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21
InChIKey: AYHOUUNTAVCXBN-ZDUSSCGKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): CSc1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: PEAMXKJSZWDSOM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.42, ALogP 5.76, HBA 2, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): C[S+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OGJNEVVUAVJJLL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.42, ALogP 4.77, HBA 2, HBD 1, PSA 51.74, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1
InChIKey: JLZIKKQEHIXVSW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 4.07, HBA 4, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3F)nc2)nc2ccc(S(C)(=O)=O)cc21
InChIKey: NYVREAASLWTJIO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.43, ALogP 3.84, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: KGPPTMBYDJRVJE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.47, ALogP 3.49, HBA 7, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(N)=O)n1Cc1ccco1
InChIKey: IHLSPVPVPZIVMB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.36, ALogP 2.07, HBA 7, HBD 1, PSA 100.08, QED 0.7
Compound (SMILES): CC(=O)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: AVVBLEPNUHTRSC-CYVLTUHYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 150.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.28, ALogP 2.96, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1
InChIKey: XVVXKTRICZNSGV-GFMRDNFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 4.61, HBA 3, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1
InChIKey: DZKSQKSIOPMNAA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: MHNYBXVFZLPFIQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.75, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCC(=O)O
InChIKey: DGHXITAEOZMRKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.49, ALogP 4.3, HBA 6, HBD 2, PSA 97.11, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCC(=O)O
InChIKey: AAQJABKVCOYTTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.52, ALogP 4.69, HBA 6, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C
InChIKey: PPLGDSLAUUXVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.46, ALogP 4.36, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCC3)c2)n1C
InChIKey: YPFWINVIAQTKEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.52, ALogP 5.14, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: BZNVJBJWWCQQET-RJRNSMGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.57, ALogP 4.43, HBA 6, HBD 2, PSA 78.35, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: WTHITBDGABQSRK-AHKGRUIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.57, ALogP 2.84, HBA 7, HBD 2, PSA 81.59, QED 0.55
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KPGBMKKTYAQUGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 369.86, ALogP 1.98, HBA 7, HBD 2, PSA 121.76, QED 0.47
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KGPDPAGUNPLPNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.89, ALogP 2.03, HBA 7, HBD 2, PSA 121.76, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: YLJGNMFEAJARMT-IZHYLOQSSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.55, ALogP 4.43, HBA 4, HBD 3, PSA 73.47, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: JVOASSRFSRQUDN-RQZHXJHFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.6, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PXKXNBMBKGONPB-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.65, ALogP 4.63, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): O=C(Nc1cccc(I)c1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: XURYDWZUORLZIW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.7, ALogP 4.8, HBA 3, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: FPHGUHWTKIESEO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.82, ALogP 4.07, HBA 4, HBD 2, PSA 86.92, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: QAMASBKIYJEUQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 391.88, ALogP 3.17, HBA 5, HBD 1, PSA 95.05, QED 0.65
Compound (SMILES): CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: KIJYPBCMKSZQGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 405.91, ALogP 3.56, HBA 5, HBD 1, PSA 95.05, QED 0.61
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)C)ccc31)OCO2
InChIKey: WAOUMQDGIOSVAF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.3
Compound (SMILES): CN1CCC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: WNSIYZQLZXMELB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.53, ALogP 3.22, HBA 9, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OBNJEGKQRUDUQM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: PEDJHCMYIVIMPX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3F)nc2)nc2cc(S(C)(=O)=O)ccc21
InChIKey: LJYIPEQGQNLUJT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.43, ALogP 3.84, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2ccccn2)c1
InChIKey: LSOZHNVGNFSYQN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.6, ALogP 5.96, HBA 8, HBD 0, PSA 90.19, QED 0.24
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2cccnc2)c1
InChIKey: UYDUIXFWXXXVNM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.6, ALogP 5.96, HBA 8, HBD 0, PSA 90.19, QED 0.24
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: MLYGCIOQVXWABG-NKFKGCMQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(O)c(Br)c1
InChIKey: UIMSYLGHIQKPJZ-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: PQZACRBVZDBFDV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.72, ALogP 5.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SBNOUSIFZCQQID-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.75, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCCC1
InChIKey: XBITVLHBWSGDNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 467.57, ALogP 4.44, HBA 6, HBD 1, PSA 80.12, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: DBEATMNKFAXYBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.59, ALogP 4.69, HBA 6, HBD 1, PSA 80.12, QED 0.46
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)/C=C/c3ccc(C)cc3)c2)[nH]1
InChIKey: GXHYAPKBGTZSTD-KPKJPENVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.54, ALogP 5.96, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc1
InChIKey: DXVLYYMPHVFTKT-LFYBBSHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.53, ALogP 5.66, HBA 5, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): COC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(Br)cc1
InChIKey: PNGUMXXAMDBKON-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.28, ALogP 4.71, HBA 5, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): COc1ccc2cc(-c3cn(C[C@@H]4Cc5c([nH]c6ccccc56)CN4)nn3)ccc2c1
InChIKey: KMYVRIXJVGPBJQ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.49, ALogP 4.3, HBA 5, HBD 2, PSA 67.76, QED 0.46
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: ROLISRUBXWRDMG-OJLWIZQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.62, ALogP 3.62, HBA 7, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: LUAINCIBXGXTCS-WWPOYFSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.61, ALogP 2.61, HBA 8, HBD 2, PSA 90.82, QED 0.5
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CS[C@H]1N[C@@H](c2cc3nc[nH]c(=O)c3[nH]2)[C@H](O)[C@@H]1O
InChIKey: ZXECYVBSYKBAAH-MRQALGCZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 282.33, ALogP -0.69, HBA 6, HBD 5, PSA 114.03, QED 0.5
Compound (SMILES): O=c1[nH]cnc2c(CN3CCCC3)c[nH]c12
InChIKey: NUWMTSMNSJQIHT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 218.26, ALogP 0.85, HBA 3, HBD 2, PSA 64.78, QED 0.78
Compound (SMILES): CNCCCC(C#N)(c1ccccc1C)C(C)C
InChIKey: VTFYVPYYPOIEIU-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.38, ALogP 3.41, HBA 2, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CNCCCC1Sc2ccccc2Oc2ccccc21
InChIKey: OKHWNJARAFKRRE-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.41, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CN(C)CCC(=O)c1cc2c(cc1Br)OCCCO2
InChIKey: AAUXSCJWHPEDAN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.21, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCNC1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: ZXGZCYVHBIUFRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.38, ALogP 3.68, HBA 2, HBD 2, PSA 51.61, QED 0.89
Compound (SMILES): CCN(C)C1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: GYVAIYJHJYPNDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 267.38, ALogP 3.63, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CCN(C)C1CCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: OCEDNGROGPTSKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 260.36, ALogP 3.89, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CC1S/C(=N/N=C/CCSc2ccccc2)NC1=S
InChIKey: NXKOUGDVYBSIMT-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.49, ALogP 3.56, HBA 5, HBD 1, PSA 36.75, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FJPCLEAXXQFJFD-KTHKBMNISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 611.74, ALogP 0.75, HBA 7, HBD 6, PSA 199.61, QED 0.17
Compound (SMILES): N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NLSMVHZVUXJRBT-AQRCPPRCSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 5506 nM (pChEMBL 5.260000228881836)
Descriptors: MW 766.9, ALogP -0.12, HBA 11, HBD 8, PSA 248.94, QED 0.11
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VONFJXUWECQUIR-CJKOIZGMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 794.96, ALogP 0.66, HBA 11, HBD 8, PSA 248.94, QED 0.12
Compound (SMILES): O=c1ccn(CCN2CCCC2)c(=O)[nH]1
InChIKey: WKIGBLAGQCDFDW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 209.25, ALogP -0.37, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): O=c1ccn(CCCN2CCCC2)c(=O)[nH]1
InChIKey: QWJVKRZERLJSHT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 223.28, ALogP 0.02, HBA 4, HBD 1, PSA 58.1, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIKey: RJMZIUFNDNYWDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Competitive inhibition of human recombinant AKR1C1 Leu54Val mutant by fluorescence assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 248.66, ALogP 3.41, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Cc1cccc(-c2cc(Cl)c(O)c(C(=O)O)c2)c1
InChIKey: YRZOZCHXXHFHNT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 262.69, ALogP 3.72, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CNCCCCOc1ccc(C)cc1OC
InChIKey: LTGSNCRURKZBPD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 223.32, ALogP 2.38, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCc1cc(OCCCCNC)ccc1Cl
InChIKey: OVMRPTRWLMVAPK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.76, ALogP 3.28, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCN(CC)C1CCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: SIYLQZHECCBAJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 274.38, ALogP 4.28, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): Fc1ccc2[nH]cc(C3CCC(N4CCCC4)C3)c2c1
InChIKey: XUQVICPWJMOKDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 272.37, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=c1cc[nH]c(=O)n1CCN1CCCC1
InChIKey: XKWFMZHWDROEIH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 209.25, ALogP -0.37, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): O=c1cc[nH]c(=O)n1CCN1CCC[C@H]1CO
InChIKey: ZTYNAVOYGKTLKL-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 239.27, ALogP -1.01, HBA 5, HBD 2, PSA 78.33, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: VZWLDEZXGPDHGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 262.69, ALogP 3.72, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=C(O)c1cc(C#Cc2ccccc2)cc(Cl)c1O
InChIKey: PFYMIHYPOALEED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.69, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(F)c1O
InChIKey: TWDUDGDZLVAYPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 232.21, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1
InChIKey: PQSPRJCWUCYYOV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.41, ALogP 1.76, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: BWRRMRDTWHDSFT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.83, ALogP 2.49, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-STQMWFEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89