lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CCc1ccccc1)[C@@H]1CCC[C@H]1OCCc1cc(Cl)cc(Cl)c1
InChIKey: DYBUTNNBTAJNCP-JAFNVKOHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 393.35, ALogP 5.71, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CCc1ccc(OC2(C(=O)NCCNc3ccc(OC)cc3)CCCCC2)cc1
InChIKey: RNRPZDGRONLYAD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.53, ALogP 4.57, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in hepes buffer
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CCN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: XKYLLYRSYNHDDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 15.28 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.44, ALogP 3.73, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CN(CCC1(c2ccccc2)C(=O)c2ccc(Cl)cc2C1=O)CC(=O)O
InChIKey: HNKOIHBLEVOKML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.82, ALogP 3.06, HBA 4, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCCc1ccccc1
InChIKey: HQHVKUJMKGPJFY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.4, ALogP 3.11, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: ZLOSBJRPAGSRKF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.4, ALogP 2.89, HBA 7, HBD 4, PSA 132.64, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOC1
InChIKey: DGTWHZKHMUDXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NRSRGKSRBDKZAU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.06, ALogP 5.24, HBA 7, HBD 2, PSA 86.28, QED 0.34
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)C2(Nc3cccc(-c4ccccc4)c3)CCCCC2)cc1
InChIKey: BVAQYWYOIIQSRL-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.62, ALogP 6.09, HBA 4, HBD 3, PSA 62.39, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCNCC3CNc4ccccc4O3)c2c1
InChIKey: KLDBYHMHFQMIME-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 15.98 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.39, ALogP 3.31, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): CN(CCC1(c2ccccc2)C(=O)c2cc(Cl)c(Cl)cc2C1=O)CC(=O)O
InChIKey: ATNTWJIZJHPWSH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.27, ALogP 3.72, HBA 4, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)C(C)C)c1
InChIKey: AXSZFOREIDXXLX-WUFINQPMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.69, ALogP 5.5, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): CCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZVJPTTYECVNKHY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.43, ALogP 4.84, HBA 3, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(N1CCOCC1)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KFXNTVQJLUWUPO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.32, ALogP 2.25, HBA 4, HBD 2, PSA 73.24, QED 0.74
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: WUXVBWTZWZFCCU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.51, ALogP 4.64, HBA 7, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: JLALBSSBYZKONR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1
InChIKey: MVXHEBDPHVJIEJ-RSXGOPAZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.64, ALogP 3.83, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N2CCN(C(=O)[C@@H]2Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: OETOIOYTUZCCLL-SFGQYLDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1036.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N2CCN(C(=O)[C@@H]2Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: FAZXDVQZRQAXAQ-MFVUMRCOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1104.37
Compound (SMILES): COC(=O)CN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NEWPTCPRMDJVLE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.33, ALogP 2.43, HBA 5, HBD 1, PSA 79.31, QED 0.57
Compound (SMILES): COC(=O)CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JWLPYRVSIKYJQV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 458.36, ALogP 2.82, HBA 5, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCO)CN2CCc3cc(F)ccc32)c1
InChIKey: JOSXXJCFANMWHS-BDYUSTAISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): O=C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCCCC1
InChIKey: XPOKAKSJZJVCRM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 355.28, ALogP 3.62, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1C(O)CCc1ccc(OC(F)(F)F)cc1
InChIKey: FASHIQZZXOUNPN-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.35, ALogP 5.92, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)O)c1
InChIKey: WDFFUHXXXVWAOH-JAMKYWPSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1C)c(=O)oc1c(C)c(O)ccc12
InChIKey: ZNNWUTSEWXUPRB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(NCCF)cc3)s2)cc1
InChIKey: IURBGMBXCPTTCR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 313.4, ALogP 5.17, HBA 3, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): COc1ccc(CCC(O)[C@@H]2CCC[C@H]2C(=O)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: LZRBUCARILGKPQ-JAZPPYFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.38, ALogP 5.03, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CN(CCC1(c2ccccc2)C(=O)c2cccc(F)c2C1=O)CC(=O)O
InChIKey: FFLRDFJKUULSPW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.37, ALogP 2.55, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RHLSJKFNBOLRBL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.45, ALogP 5.23, HBA 3, HBD 1, PSA 53.01, QED 0.42
Compound (SMILES): CNc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: CXLILFMFVYDZLM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 281.38, ALogP 4.83, HBA 3, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3
InChIKey: HVTCKKMWZDDWOY-UHFFFAOYSA-O
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence of NADP+ by HPLC analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DJBHXKPLDYBVQK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 6626 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.28, ALogP 4.02, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NHSUVLWGODSHJS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 4337 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.31, ALogP 4.57, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VAHQCKXISVLNMH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.48, ALogP 5.62, HBA 3, HBD 1, PSA 53.01, QED 0.37
Compound (SMILES): O=C(N1CCOCC1)N(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RYZQCXZUKJQLBT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.42, ALogP 4.5, HBA 3, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): O=C(Cc1csc2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: YAVCDOHXIACIMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.46, ALogP 3.71, HBA 8, HBD 4, PSA 132.64, QED 0.38
Compound (SMILES): COc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-GCJKJVERSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: LOORXGKOZGTVMS-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 481.61, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-PXAZEXFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NC)cc21
InChIKey: OUQMYOZRLIWPPV-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.34, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SUXAWRIGWWRSQD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.31, ALogP 4.27, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CON(C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AVNSTFPRTZPEME-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 331.21, ALogP 2.63, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1cccc2ccccc12
InChIKey: NTOYGPPDORIXJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.43, ALogP 4.22, HBA 8, HBD 4, PSA 141.87, QED 0.36
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1cc(O)ccc12
InChIKey: UQGMRVBIHYSKJN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1c(O)cc(C)c2c1oc(=O)c1cc(O)ccc12
InChIKey: MYRBSEJLTFPTDV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LBNQBIKRUIZUED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 5.01, HBA 9, HBD 2, PSA 102.92, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1
InChIKey: CXYMWYIUDRQGTR-VCXVHRGASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 615.79, ALogP 6.45, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): CN(C(=O)c1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FAUGHTGBAXAMBG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.27, ALogP 3.67, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NKPNTUSJVYZWLM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 378.27, ALogP 3.67, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): O=C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCOCC1
InChIKey: NCLWVPZWZZGUBK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 357.25, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cc3ccccc3)cc2)o1
InChIKey: YISGFDLHKCIHAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.51, ALogP 4.81, HBA 8, HBD 2, PSA 93.69, QED 0.36
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Oc3ccc(C(C)C)cc3)CCCCC2)cc1
InChIKey: NOLLLKYMAKMHRR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.56, ALogP 5.13, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): CN1CCc2ccccc2Cc2cc(N)c(O)cc2CC1
InChIKey: MUNUWDYLOYQPCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: XVJQXIUEEXVEKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1ccccc1
InChIKey: HXBYYOUDUSAAAQ-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.46, ALogP 3.71, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1ccccc1OC(F)(F)F
InChIKey: XZRLVGBZHCJDPS-LEAGNCFPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 421.46, ALogP 4.61, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: PWYCTCPWHXJEDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCN(C)CC2
InChIKey: PXWQDDTVMQMYJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CCN(C)CC2
InChIKey: MYFHADFSNRZMLH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.29, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1
InChIKey: OLIMHWOZGCDGAN-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.57, ALogP 3.38, HBA 9, HBD 3, PSA 127.3, QED 0.4
Compound (SMILES): CN(C(=O)COc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HQAGTEJQOVMWJI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.31, ALogP 4.04, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(N)ccc12
InChIKey: RDSPSMPVXHZZAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 255.27, ALogP 2.85, HBA 4, HBD 2, PSA 76.46, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1cccc(OC(F)(F)F)c1
InChIKey: MUMKGUWBPCCLCG-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.46, ALogP 4.61, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@H]1C(O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: UJXFAXMESIFTQX-ICTUGDKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 442.41, ALogP 4.68, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIKey: UBVTUPXDRIQNKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCOCC2)CCC1
InChIKey: LSDHSRPRRFJFNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 323.46, ALogP 2.5, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC1CCN(CCCC2(S(=O)(=O)c3ccccc3)CCC2)CC1
InChIKey: FVCUMCHUIRILJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.51, ALogP 3.9, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN1CCN(CCCC2(S(=O)(=O)c3ccccc3)CCC2)CC1
InChIKey: ZDYKFVPSFFUZJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.5, ALogP 2.41, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1Cl
InChIKey: CTSDAFQZVIAMGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.82, ALogP 3.72, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)c1ccccc1
InChIKey: VRUFAVXVBJJZDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.35, ALogP 2.57, HBA 7, HBD 4, PSA 132.64, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCN(c3ccccc3)CC2)CCC1
InChIKey: MUBDCWIYWTUMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.57, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCC3CCCCC3C2)CCC1
InChIKey: WBTGQZOEBYBJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.58, ALogP 4.68, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: GASZINACRCJARU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.82, ALogP 3.15, HBA 7, HBD 4, PSA 132.64, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Br)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WAFBXGBWFZZGIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.51, ALogP 5.35, HBA 7, HBD 2, PSA 86.28, QED 0.31
Compound (SMILES): Fc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3F)c2)ccn1
InChIKey: SKJICGSOFSPBPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.39, ALogP 5.91, HBA 4, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): Cn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIKey: HVWIMZGMCCCTMN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.25, ALogP 0.82, HBA 8, HBD 2, PSA 135.56, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: TWGQYAXRDILACQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 619.51, ALogP 5.19, HBA 7, HBD 2, PSA 86.28, QED 0.28
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1-c1ccccc1
InChIKey: WNCUUWPRYUNKAY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.36, ALogP 6.32, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3N)c2)ccn1
InChIKey: HCYVXZBPVNQTND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 368.44, ALogP 4.8, HBA 6, HBD 4, PSA 101.88, QED 0.38
Compound (SMILES): CN1CCc2ccccc2Cc2cc(Cl)c(O)c(Cl)c2CC1
InChIKey: WPJVKYVAARSXKN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 336.26, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KEIRBRQKXFLPHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 561.61, ALogP 5.61, HBA 7, HBD 2, PSA 86.28, QED 0.3
Compound (SMILES): CN(C)CCCC1(S(=O)(=O)c2ccccc2)CCC1
InChIKey: BEOOXRNKEBQHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 281.42, ALogP 2.72, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3C)c2)ccn1
InChIKey: SZLFVJUTJRXHTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.47, ALogP 6.25, HBA 4, HBD 2, PSA 49.84, QED 0.44
Compound (SMILES): CC(C)C(=O)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KOALTMALKSJVNL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 373.29, ALogP 2.98, HBA 3, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(F)c3)cc1n2C1CC1
InChIKey: RYGQUNHPYQJBTQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.38, ALogP 4.18, HBA 4, HBD 1, PSA 54.86, QED 0.58
Compound (SMILES): CCOC(=O)[C@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCCCC2)CCC1
InChIKey: RNJPOPKOYSPZHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.49, ALogP 3.65, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1
InChIKey: CFYHMIZKUOLIBJ-UPVQGACJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.69, ALogP 3.35, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COC(=O)CN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GOAZWYYUJKAEDS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.3, ALogP 3.16, HBA 4, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
InChIKey: PVBFXVLGPVXIGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.5, ALogP 5.03, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: INSPITRDJTXIAN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.34, ALogP 4.59, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1-c1ccccc1
InChIKey: FAMNQGOTAYPHOM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.4, ALogP 7.02, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: LYDTZBUSUCDSRL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.57, ALogP 3.53, HBA 10, HBD 2, PSA 123.62, QED 0.3
Compound (SMILES): Nc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccc1F
InChIKey: HFRGSVIKEOBJHY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.4, ALogP 3.77, HBA 5, HBD 2, PSA 80.88, QED 0.52
Compound (SMILES): CCN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KOYKGHMMFAACLT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.37, ALogP 4.98, HBA 2, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): CC(C)N(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FEYGDRFAPXYVOO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.39, ALogP 5.37, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): Cc1cc(O)c(Cl)c2c(=O)oc3c(Cl)c(O)ccc3c12
InChIKey: RFOZDFUWMSPOPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.12, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(O)c(O)ccc12
InChIKey: BTSYWVDWGBDSAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CCc1c(O)ccc2c1c(=O)oc1c(C)c(O)ccc12
InChIKey: AMIQXRSRYGHNLV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN1CCOCC1
InChIKey: UNJOGPMWYNVEAP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.57, ALogP 3.53, HBA 10, HBD 2, PSA 123.62, QED 0.3
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccccc1-c1ccccc1Br
InChIKey: CRRMOVLQVMJXLE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.28, ALogP 7.43, HBA 1, HBD 0, PSA 20.31, QED 0.33
Compound (SMILES): CCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QKROGJIOEIMFTC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.29, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: ZZUGHXJIFJRHIO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1c(F)c(O)ccc12
InChIKey: UDOXPBLYMBAGJR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.22, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2ccc(O)c(C)c21
InChIKey: IAFZPZLQCDKQGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 270.33, ALogP 4.23, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: AOXJOSBWMOJKHF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 550.02, ALogP 4.18, HBA 10, HBD 2, PSA 123.62, QED 0.28
Compound (SMILES): CCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PTWCKMHWFHZZCQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.32, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZNYFZRNKJSFVOR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.35, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21
InChIKey: FINZGIOHTZUMEJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.33, ALogP 4.23, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): Nc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: KKUHZTLGKWLPKE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): Cc1ccccc1-c1cnc(N2CCN(C)CC2)nc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QMKDGEPXNSIOML-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 551.53, ALogP 5.51, HBA 5, HBD 0, PSA 52.57, QED 0.39
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)C(=O)N(CCN(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BTPTZVITSYCLGB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 400.36, ALogP 3.55, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GTBUTLFXQOBLCG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.4, ALogP 6.37, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): NCC1(c2ccccc2)CCCC1
InChIKey: SJWOFBVBNFLWLP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Nc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JYDZVUWVVASPRQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): Cc1ccccc1-c1cnc(N2CCN(C)CC2)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MHCBCPKFIVQLDP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 579.59, ALogP 6.18, HBA 5, HBD 0, PSA 52.57, QED 0.34
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.6, ALogP 4.74, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VCZADRBTFHZTRE-PUUTTZIKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1160.35
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NVXIGZNIBWPEFZ-WLUAYXFXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1145.34
Compound (SMILES): Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SONFWIYUKIBJQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 551.53, ALogP 5.51, HBA 5, HBD 0, PSA 52.57, QED 0.39
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cccc(OC)c1
InChIKey: VUNCDQVIHHNTRK-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.7, ALogP 4.79, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1cc(O)cc(C)c12
InChIKey: YZOSKIJCUGFIRZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LJIZFIAZYOJJED-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.3, ALogP 4.67, HBA 2, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59