lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: NRQJARQPULKWBG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 526.71, ALogP 6.19, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C
InChIKey: GKDLNLYIGUXYSK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.61, ALogP 4.63, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): CCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: UKHPZHQUPSAUMR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.71, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: CSUNYHHUCBSUKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.46, ALogP 4.36, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(C)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: IWYNZVSUMFYFCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(F)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: GGTFAVLCBBVKHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C
InChIKey: ABWRXTVIPWIMTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: AOWZAMGXVRSMQI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.66, ALogP 6.11, HBA 7, HBD 2, PSA 109.5, QED 0.26
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4c(Br)cccc34)C(=O)[C@H]12
InChIKey: GHDSEDNFPONYAJ-BANKROOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.27, ALogP 3.96, HBA 5, HBD 0, PSA 89.75, QED 0.4
Compound (SMILES): CCc1cccc2c1n(CCCN(C)C(=O)Cc1ccccc1)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: NORQBQYXNZJWEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.05, ALogP 5.11, HBA 5, HBD 1, PSA 71.09, QED 0.31
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by fluorescence polarization competition immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: IWPVUHHCWGVPNJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.61, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXLLECDUMUZHQF-CHQQOIJLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 719.75, ALogP 4.38, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: WVLIUERFVJYBNY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 603.7, ALogP 4.7, HBA 8, HBD 1, PSA 124.13, QED 0.26
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: VDCBVWYXKRWDEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.44, ALogP 5.2, HBA 5, HBD 1, PSA 71.09, QED 0.32
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: OEJDJDHNGIXEFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.41, ALogP 4.81, HBA 5, HBD 1, PSA 71.09, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LLSMVIKCWLJOBO-SDHOMARFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 689.67, ALogP 3.63, HBA 7, HBD 7, PSA 191.19, QED 0.05
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
InChIKey: PFJQWZNLWFARGD-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.42, ALogP 2.53, HBA 4, HBD 3, PSA 81.67, QED 0.67
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)c(C)c1
InChIKey: NCSBKHAVKLZLOT-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.49, ALogP 3.02, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIKey: NCTPAZULGKKAQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: XVAIHVYMCLRIOV-POHAHGRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 2.19, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: QSZZNJFWRBRVMG-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: FJMQKJOWJVMHPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 767.7, ALogP 6.28, HBA 9, HBD 1, PSA 133.36, QED 0.17
Compound (SMILES): CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: SWSMNILBFGVKAL-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 448.49, ALogP 2.97, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C(=O)c1cccc2cccnc12)C1CC1
InChIKey: UCPBQJPEROOMRS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.21
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CC[C@@H]1CCCN1C(=O)c1cccc2cccnc12
InChIKey: TZNOJOJNCZRYKT-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.23
Compound (SMILES): CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: KLJMILJZTQNURS-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  26600 nM (pChEMBL 4.574999809265137)
Descriptors: MW 313.79, ALogP 3.48, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: JMTJJCUAYVXGER-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BWUJEEUVCAHHTL-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced calcium flux
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.88, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: PPKZBHWXZJUOKQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.38, ALogP 2.67, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1ccsc1C(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DQDPWJIPZWYADW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-MRLUPLGUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 655.85, ALogP 2.34, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: IOTMESNHTFSKOB-RJGXRXQPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 656.79, ALogP 0.16, HBA 9, HBD 7, PSA 239.32, QED 0.04
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: DUGXSNHFGBPCPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Br)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NIWZSNQTGBQFMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 573.52, ALogP 6.25, HBA 6, HBD 1, PSA 68.92, QED 0.26
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PHVPWRNIWKDXFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.07, ALogP 6.14, HBA 6, HBD 1, PSA 68.92, QED 0.28
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1
InChIKey: CRQHPZFBGAKYRX-QPJJXVBHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.23, ALogP 0.99, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IWKTUKNFSHWMNP-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.22, ALogP 0.44, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1C[C@H]1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LQJWIHDIHIPJGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2 autophosphorylation in NIH3T3 cell
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.62, ALogP 5.49, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1C[C@@H]1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CC1CCCN(C(=O)c2cccc3cccnc23)C1
InChIKey: OZJXORUZENVKIP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.5, ALogP 6.21, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1cccc2cccnc12
InChIKey: XYQSDKPJILDTCY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.46, ALogP 5.82, HBA 6, HBD 1, PSA 83.98, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: SHCFJIXSPWRTLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.59, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccn1
InChIKey: XYQVLJGFPYRMDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.4, ALogP 4.67, HBA 6, HBD 1, PSA 83.98, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)N(C)CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21
InChIKey: QLAFVIBLIVMHSP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.44, ALogP 5.28, HBA 6, HBD 1, PSA 80.32, QED 0.3
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccc1
InChIKey: VPTICEKUNNOCJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.41, ALogP 5.27, HBA 5, HBD 1, PSA 71.09, QED 0.34
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCNCC2
InChIKey: ZUEGJLFXFLMUCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.77, ALogP 2.79, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2
InChIKey: SKILTOYZHWNFFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.37, ALogP 3.09, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSCWBCYOOWFVSG-MPBPSAADSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.66, ALogP 3.55, HBA 5, HBD 4, PSA 115.89, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: CKMOMMWDPGJJAW-GSXCWMCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.42, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O
InChIKey: VHJXSWUPBIHUER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.44, ALogP 4.63, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1
InChIKey: GLSSNBLKKWINSD-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QXZBMSIDSOZZHK-DOPDSADYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125I[Tyr4]-bombesin from GRPR expressed in human PC3 cells
Measurement: EC50 = 0.258 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1619.88
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NJMRZSKWGQAAIB-DVUKNSKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.64, ALogP 3.16, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BASSZBBHUWOXEB-XENOMVGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.6, ALogP 3.28, HBA 5, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: ARJGUVIAPHIKLE-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.29, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro activity against plasmid was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: HPOCEHFOBYUUJL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.85, ALogP 5.11, HBA 2, HBD 2, PSA 61.54, QED 0.53
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(C#N)cc23)cc1
InChIKey: CJOKUBRCAVWYRX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.41, ALogP 4.33, HBA 3, HBD 2, PSA 85.33, QED 0.57
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccn1
InChIKey: MUPVIGHETAMQEU-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.61, ALogP 0.83, HBA 6, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: RFKDHOWUSOAINF-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2)c1Cl
InChIKey: RCIDIXQUENQDNI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=c1cccc2n1CC13CNCC21C3
InChIKey: BCKYGOTUAXRCJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR in GH4C1 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 188.23, ALogP 0.09, HBA 3, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KEECVFSLFKSVBD-LRAXRWESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.58, ALogP 2.89, HBA 5, HBD 4, PSA 127.17, QED 0.41
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VXOIRRPDOYHHNF-ZWANYAMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 528.69, ALogP 5.05, HBA 4, HBD 3, PSA 89.87, QED 0.32
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccn1C
InChIKey: AZDLSQYZJKUEPP-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.62, ALogP 0.17, HBA 7, HBD 5, PSA 158.23, QED 0.12
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): O=c1cccc2n1CC1CNCC21
InChIKey: CXOGMMQKRNROKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR in GH4C1 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 176.22, ALogP 0.16, HBA 3, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: HHKGHOHNMXZGJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.43, ALogP 3.97, HBA 6, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IMQAHVFRRYLBIP-BIPWTBDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.71, ALogP 5.39, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KTGGOPHGOVXURE-DKZPSNSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: ANWQDTDDFMFRHN-LPJGFKLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BNTCUBVESQBBRF-FGWBKXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: WZHXVKWOVBWNIB-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human NPY Y2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.64, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GIPDHXNINYPYMG-YHCKDDSDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.87, QED 0.19
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC
InChIKey: MZLHVKLXPFHWBX-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCSSCCC(=O)NCCCCCCN(CCc2c[nH]c3ccccc23)Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LFBXOZCBTKPDGX-LKUDQCMESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of flag tagged HDAC4 in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1097.45
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin induced platelet aggregation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SRDVMFLKEOZHGC-BIPWTBDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.67, ALogP 4.66, HBA 4, HBD 3, PSA 89.87, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-KGQOEIRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-UITAMQMPSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-MBEBEXRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMXKGIPQCLKWKR-MWYIXNDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 549.11, ALogP 5.76, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=Cc1ccc2c(c1)OCO2
InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 150.13, ALogP 1.23, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QIDWLHXLGKPNAX-WLKPAHIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 590.76, ALogP 6.77, HBA 4, HBD 2, PSA 81.08, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H](CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: QNBNBZCNHHZCFZ-ZWKOTPCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 0.93, HBA 4, HBD 5, PSA 120.26, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: WOLHGVQMGPTOEN-FCHUYYIVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 656.77, ALogP -0.33, HBA 9, HBD 9, PSA 271.27, QED 0.03
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: LZTKVXLGNNGLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNC3)cc1
InChIKey: BDSYYLWUXGKBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCCC3)cc1
InChIKey: BDJOTYIJPCMYCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenates using [3H]-2OG as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.53, ALogP 5.65, HBA 3, HBD 1, PSA 47.56, QED 0.29
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HLAFXCFCWUNESK-VYVPPWFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.69, ALogP 5.15, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LCVBLFZMVRHDCP-OMLWRBBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 514.67, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1
InChIKey: KMLBTGNKLNCZLC-SJORKVTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.51, ALogP 0.46, HBA 4, HBD 5, PSA 137.33, QED 0.23
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCCNC3)cc1
InChIKey: AJBWPHMWHDLIKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(C)Cc1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: QRTRGDAIMCUVGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 3.13, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)nc3c2CNCC3)cc1
InChIKey: LKGBTCMMESGPGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.36, ALogP 3.6, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): C[C@H]1CN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LZPSGESQYZAVOM-LAJKQIPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.64, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.43
Compound (SMILES): CC(C)CN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGOUNVLJIMXXBH-ALYLKEMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.65, ALogP 4.56, HBA 4, HBD 2, PSA 81.08, QED 0.52
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UQARLGBGMHPDGU-YRKLHJTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.63, ALogP 4.32, HBA 4, HBD 2, PSA 81.08, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FWXWLUZMESYEFC-RTBURBONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 385.49, ALogP 1.69, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LOVLZFNOBDCBGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.2, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): Fc1ccc(-c2nc(C3CC3)nc3c2CNCC3)cc1
InChIKey: UOSAXXBVFWTNNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.32, ALogP 2.81, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CCC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: SEZKBGHGCWEXEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 285.37, ALogP 3.44, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CNCC3)cc1
InChIKey: ICXYYFPLSKPKJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 337.37, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Fc1ccc(-c2nc(C3CCC3)nc3c2CNCC3)cc1
InChIKey: SWZHKOUBNRCMMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 283.35, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): CC(C)(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: YXTJOVZVHZIUNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.37, ALogP 3.23, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GCCTWQYTTRNIIF-FPDDQMOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.57, ALogP 3.54, HBA 4, HBD 2, PSA 81.08, QED 0.66
Compound (SMILES): CCN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTENQNBJDQDMOV-IUGBQFMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.6, ALogP 3.93, HBA 4, HBD 2, PSA 81.08, QED 0.6