lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VVBADJZHQGVACD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 620.77, ALogP 5.3, HBA 7, HBD 0, PSA 113.3, QED 0.21
Compound (SMILES): CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1
InChIKey: DUTKJVVQSQITCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.56, ALogP 3.88, HBA 7, HBD 1, PSA 88.83, QED 0.58
Compound (SMILES): CN(C[C@@H](CCN1CCC(N2C[C@@H](c3ccccc3)OC2=O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ZXOCLNODMLUZQA-OFSOJUDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 547.72, ALogP 5.14, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: NCCIOJYCWRHZMY-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.52, ALogP 2, HBA 12, HBD 3, PSA 195.34, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCOC)c1=O
InChIKey: SDUIHZXGXLYNPJ-ZENAZSQFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.58, ALogP 1.71, HBA 9, HBD 3, PSA 139.62, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1
InChIKey: PLDZLKXHZTZEPC-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464, ALogP 3.06, HBA 8, HBD 3, PSA 117.65, QED 0.51
Compound (SMILES): N#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UZECCNDOASGYNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 182.2, ALogP 0.21, HBA 3, HBD 1, PSA 83.95, QED 0.67
Compound (SMILES): CCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: CSEDBYKWGJUWMQ-ATNAJCNCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.59, ALogP 0.31, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MDRQEFUKIMUQFX-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 566.62, ALogP 0.63, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CN1C(=O)CCC2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CCC21
InChIKey: QPHAZZUHBRVUDC-GHTCIJBCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.68, ALogP 3.6, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: LMWWKOWQEHLVFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.52, ALogP 4.03, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CN(C[C@@H](CCN1CCC(N2C[C@H](c3ccccc3)OC2=O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ZXOCLNODMLUZQA-POURPWNDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 547.72, ALogP 5.14, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: QVFTZVPVDAIMDC-AAUBNCJJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 561.75, ALogP 5.53, HBA 5, HBD 0, PSA 70.16, QED 0.33
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
InChIKey: VBXOCZFAWPHIJQ-ZENAZSQFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(C)=O)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SHHIOGGLCRQOHT-CFMCSPIPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.51, ALogP 1.34, HBA 10, HBD 3, PSA 169.31, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1
InChIKey: WYUGQOIRDIKGIM-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.45, ALogP 3.17, HBA 8, HBD 3, PSA 117.65, QED 0.47
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CC[C@H](O)CCC3)CC1
InChIKey: FLPVFOMJIXWGPC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cccn2)c1=O
InChIKey: WPBCCSIRQOJBIN-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 526.62, ALogP 1.97, HBA 10, HBD 3, PSA 148.21, QED 0.27
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: MSTVZNMCSCYCDP-OKJCBAKCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.78, ALogP 5.17, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: IEDCJTYQQDVHAW-QOKKUKAESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 604.77, ALogP 5.08, HBA 6, HBD 0, PSA 104.07, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl
InChIKey: KISZMOFCHHISIV-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.89, ALogP 3.82, HBA 8, HBD 3, PSA 117.65, QED 0.43
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
InChIKey: SCZQZYJOIBQIGS-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.7, ALogP 4.32, HBA 10, HBD 3, PSA 143.28, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: HDXDXAKYCMKPSF-ZQRQZVKFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.59, ALogP 0.59, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UWYWIWOJPZFFAT-LFQPHHBNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 608.7, ALogP 1.53, HBA 12, HBD 4, PSA 184.58, QED 0.18
Compound (SMILES): CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIKey: NGHCWGJHYFQFOG-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.69, ALogP 4.18, HBA 8, HBD 3, PSA 103.66, QED 0.41
Compound (SMILES): C[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: QVFTZVPVDAIMDC-DERQMEARSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.75, ALogP 5.53, HBA 5, HBD 0, PSA 70.16, QED 0.33
Compound (SMILES): CN(C[C@@H](CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: MRUDBBXMRPEBRY-VTRCLXOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.73, ALogP 4.81, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: YSDNTHYUFYFOEN-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 566.66, ALogP 3.35, HBA 10, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): CN(C(=O)CCCC(=O)c1ccc(Cl)cc1)C1CCN(C(=O)N(C)C2CCN(CCCc3ccccc3)C2)C1
InChIKey: XIDNOMAOWXFKDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 553.15, ALogP 4.98, HBA 4, HBD 0, PSA 64.17, QED 0.37
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccsc3)cc1)N2
InChIKey: BFMOQGLGYMZXPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: ULEVDWUWWFYCCD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.71, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Br)s3)cc2)CC2CCC1N2C
InChIKey: LUFCSMMNKWCPJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GQDJBEWJIKPEQS-LROBGIAVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 548.65, ALogP 1.09, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: KSMGIZGHYKGTPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.52, ALogP 1.52, HBA 8, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC2Nc3cc(C)ccc3S(=O)(=O)N2)CC1
InChIKey: NSXCECHILCQMBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against the 5-hydroxytryptamine 1A receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 402.52, ALogP 1.86, HBA 6, HBD 2, PSA 73.91, QED 0.81
Compound (SMILES): CCCCN1CCC(N(C)C(=O)N2CCC(N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: UTAPFVCSIYSFAD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.64, ALogP 5.44, HBA 3, HBD 0, PSA 47.1, QED 0.48
Compound (SMILES): CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCN(C(=O)N(C)C2CCN(CCCc3ccc(Cl)cc3)C2)C1
InChIKey: SXVLTSDSQOWRHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.19, ALogP 5.31, HBA 4, HBD 0, PSA 56.33, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc(Oc2ccc(F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCCc3ccc(Cl)cc3)C2)C1
InChIKey: PVIPSFPLLZFEEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 593.14, ALogP 6.18, HBA 4, HBD 0, PSA 56.33, QED 0.3
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)C1CCOCC1)CC2
InChIKey: FAACVFRHPMNIQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.54, ALogP 2.63, HBA 7, HBD 1, PSA 97.94, QED 0.44
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Cl)s3)cc2)CC2CCC1N2C
InChIKey: KCLFVYJVMWCHLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 375.92, ALogP 4.81, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: VBTNLJJWTKVDJI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.51, ALogP 2.62, HBA 7, HBD 1, PSA 109.91, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: UNNVCPOJKXBSGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 497.52, ALogP 1.52, HBA 8, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC2Nc3cc(Cl)ccc3S(=O)(=O)N2)CC1
InChIKey: KSKWGHLKAXXNKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against the 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 422.94, ALogP 2.2, HBA 6, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCO)C2)C1
InChIKey: UFQHJBUUPWHGOJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.58, ALogP 3.64, HBA 4, HBD 1, PSA 67.33, QED 0.63
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCCc3ccc(Cl)cc3)C2)C1
InChIKey: CZSUCMAQMLGPBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 627.15, ALogP 6.93, HBA 3, HBD 0, PSA 47.1, QED 0.27
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCCC3CCCC3)C2)C1
InChIKey: DPIMUOJRFNNAHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.73, ALogP 6.62, HBA 3, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1
InChIKey: GZVRXEGFMOGBKP-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.48, ALogP 4.75, HBA 8, HBD 3, PSA 114.41, QED 0.32
Compound (SMILES): CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: PSPRVPOUXLRHOH-UHFFFAOYSA-O
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.51, ALogP 2.86, HBA 5, HBD 1, PSA 86.78, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OCc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: HBMQRAUFUVCBQD-OKJCBAKCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.78, ALogP 5.39, HBA 5, HBD 0, PSA 70.16, QED 0.32
Compound (SMILES): Cc1c(-c2cnccn2)ssc1=S
InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.35, ALogP 3.3, HBA 5, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCOc3ccc(Cl)cc3)C2)C1
InChIKey: NEDFFGGGMNIQHU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 629.12, ALogP 6.38, HBA 4, HBD 0, PSA 56.33, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCS(=O)(=O)c3ccc(Cl)cc3)C2)C1
InChIKey: UBRKWDVBMWUPSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 677.19, ALogP 5.77, HBA 5, HBD 0, PSA 81.24, QED 0.3
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCS(=O)(=O)N3CCCC3)C2)C1
InChIKey: RAVNZMCDLGQATP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 635.75, ALogP 4.07, HBA 5, HBD 0, PSA 84.48, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: GETZJGVTPRSRQI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.73, ALogP 6.61, HBA 3, HBD 0, PSA 47.1, QED 0.4
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: MDIWBYRNTPTYQI-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.63, ALogP 3.53, HBA 8, HBD 3, PSA 117.65, QED 0.48
Compound (SMILES): CN(C[C@](C)(CCN1CCC2C(CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VVBADJZHQGVACD-ZTXRQEEXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 620.77, ALogP 5.3, HBA 7, HBD 0, PSA 113.3, QED 0.21
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1
InChIKey: OFKPBSZSSNDQJL-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.67, ALogP 4.06, HBA 8, HBD 3, PSA 117.65, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Br)cc1
InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(C3CCOCC3)C2)C1
InChIKey: LDJHHVNOOGLYRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 558.64, ALogP 4.82, HBA 4, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ZPOGAAHIGIWSTJ-OKJCBAKCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 559.78, ALogP 4.82, HBA 4, HBD 0, PSA 60.93, QED 0.36
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: ODMDEVGMHNNVJK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: QSEIHYMIZCHHFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.54, ALogP 2.67, HBA 7, HBD 1, PSA 104.84, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C
InChIKey: XDCKKLJZZNMBOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HVIKGCPTKADTTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 495.54, ALogP 2.67, HBA 7, HBD 1, PSA 104.84, QED 0.43
Compound (SMILES): CN1CCC(N2CCC(N(C)C(=O)N3CCC(N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: VKCHGIQRDXGPSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 571.69, ALogP 4.74, HBA 4, HBD 0, PSA 50.34, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C#N)cnn23)cc1
InChIKey: VESKGNRSKDNTQM-WKILWMFISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.56, ALogP 2.28, HBA 9, HBD 3, PSA 141.44, QED 0.51
Compound (SMILES): S=c1sscc1-c1ccccc1
InChIKey: UKPKVVDYQDZSTL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  32702 nM (pChEMBL 4.485000133514404)
Descriptors: MW 210.35, ALogP 4.21, HBA 3, HBD 0, PSA 0, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12
InChIKey: HHSQVERDWJTZMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 383.41, ALogP 3.06, HBA 5, HBD 2, PSA 76.27, QED 0.52
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cccs3)cc1)N2
InChIKey: OJTSMYGJKFOMBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccs3)cc2)CC2CCC1N2C
InChIKey: LFJPCUHETVUFNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: IOSOHDPFAYTRIG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.45, ALogP 2.22, HBA 6, HBD 1, PSA 88.71, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: ULXFFBWWZLAHEB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.54, ALogP 2.67, HBA 7, HBD 1, PSA 104.84, QED 0.43
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GGRODTCKLDDOBP-KKFHFHRHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 534.62, ALogP 0.7, HBA 12, HBD 4, PSA 184.58, QED 0.16
Compound (SMILES): CN(C(=O)N1CCC(N2Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3C2=O)C1)C1CCN(CCCc2ccccc2)C1
InChIKey: TYCHPBQYNABPSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 590.69, ALogP 6.16, HBA 3, HBD 0, PSA 47.1, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3cccc(Cl)c3)cc2)C(=O)N1
InChIKey: OBJUQGMKRHTFFQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
InChIKey: SGOHSANPZHQNKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.46, ALogP 1.7, HBA 4, HBD 3, PSA 61.44, QED 0.48
Compound (SMILES): COc1cccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)c1
InChIKey: VLYKOMJYRYYWFW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 395.37, ALogP 1.72, HBA 6, HBD 2, PSA 114.04, QED 0.76
Compound (SMILES): ClCCNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NPLZGCKBBUBACR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of poly(L-glutamic acid-L-tyrosine) phosphorylation by EGFR tyrosine kinase of A431 carcinoma cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.67, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): ClCCNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: RGZBNUZXRSSFQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of poly(L-glutamic acid-L-tyrosine) phosphorylation by EGFR tyrosine kinase of A431 carcinoma cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.22, ALogP 4.68, HBA 4, HBD 2, PSA 49.84, QED 0.67
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): COc1ccccc1Oc1ccc(N2C(=O)CCC23C(=O)NC(=O)NC3=O)cc1
InChIKey: NVXCZQCEAPQVLT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.37, ALogP 1.72, HBA 6, HBD 2, PSA 114.04, QED 0.76
Compound (SMILES): CC1=CC(C)(C)[C@@]2(O)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: YBYPWDKYQLCDNB-VYDXJSESSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC(C)c1ccc2[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1
InChIKey: NKZRUZUSLYDMTQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.52, ALogP 5.84, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2cccc(C)n2)c1
InChIKey: WLXMZBWXBIVNKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 242.28, ALogP 2.66, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CCCCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UCOGGEXRPKAPHO-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.7, ALogP 1.87, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CN1CCC(N(C)C(=O)CCCN(C)C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: QGNCKEQFETVNHZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.53, ALogP 3.37, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC[C@H]1[Se]C(N)=N[C@@H]1C
InChIKey: KGDKLNPRYLLBRV-RFZPGFLSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 191.14
Compound (SMILES): CC[C@@H]1[Se]C(N)=N[C@@H]1C
InChIKey: KGDKLNPRYLLBRV-UHNVWZDZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 191.14
Compound (SMILES): CC[C@H]1[Se]C(N)=N[C@H]1C
InChIKey: KGDKLNPRYLLBRV-CRCLSJGQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 191.14
Compound (SMILES): CC1=CC(C)(C)[C@@]2(O)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: MEHODSZURFPMSE-KMFMINBZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.81, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2NN=C(S(N)(=O)=O)S2)cc1
InChIKey: VTGCXQMCXKWQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Ki value against human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.41, ALogP -1.27, HBA 8, HBD 4, PSA 156.74, QED 0.5
Compound (SMILES): CN(C(=O)Nc1ccc(-c2ccccc2)cc1)C1CCN(C(=O)N(C)C2CCN(CCCc3ccc(Cl)cc3)C2)C1
InChIKey: JTXBXFTVOCSXTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.17, ALogP 6.3, HBA 3, HBD 1, PSA 59.13, QED 0.34
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc4c(c3)OCO4)cc2)C(=O)N1
InChIKey: DMWFWKLZKONSAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 409.35, ALogP 1.44, HBA 7, HBD 2, PSA 123.27, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIKey: ZJXJHCMPQBKEDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against 5-hydroxytryptamine 1A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.03, HBA 6, HBD 1, PSA 74.24, QED 0.87
Compound (SMILES): CC1=CC[C@@]2(O)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2(C)C
InChIKey: VHSPWLODCYBGCV-HLLBOEOZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: IPBMHVYZRXHUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 330.41, ALogP 2.48, HBA 5, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): C[N+]1(C)C[C@@]23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c%26c%27c(c(c8c8c%10c%13c(c%278)c8c%14c%17c(c%24c%22%18)c%268)[C@@]72C1)[C@H]%25[C@@H]3C=%23[C@@H]4[C@H]%21c1c5c2c3c(c1-%20)[C@H]([C@H]%19%16)[C@@]1(C[N+](C)(C)C[C@]%12%151)C3=C%11[C@H]9[C@H]62.[I-].[I-]
InChIKey: KBPQVWUBVGLKRQ-LNHPXXNLSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 872.99, ALogP 11.69, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@@H]%19[C@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1.[I-].[I-]
InChIKey: FOLRZVDNLGHIOC-DMXXOQFQSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 870.97, ALogP 13.46, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): CCCCCCCCCC[N@+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@H]([C@@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@]8%115)[C@H]9[C@H]%15%12)[C@@]43C1)[C@@H]%17[C@H]2%20.[I-].[I-]
InChIKey: ICPUWTORQSFCPE-BHVUHMJOSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 997.21, ALogP 16.97, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccccc2)C(=O)N1
InChIKey: XVIHAKHSIOBKFG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.25, ALogP -0.08, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cscc3Br)cc2)CC2CCC1N2C
InChIKey: AKZNIBWGGYEGKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccc(C)cc3N2)CC1
InChIKey: GXJJPEGOCDHIOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against the 5-hydroxytryptamine 1A receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.5, ALogP 2.34, HBA 6, HBD 1, PSA 74.24, QED 0.85