lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: XSDHUMOXIOLBPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 595.74, ALogP 5.94, HBA 8, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: RXMRMNBYCASITP-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.37, ALogP 3.08, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1OCCO
InChIKey: LVGQXLOFHAVOAQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): O=C1N(CCN2[C@@H]3CCC[C@H]2CC3)CCN1c1cccc(Cl)c1
InChIKey: VXTVAYBBRGJBTM-IYBDPMFKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 333.86, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1cccc(C2CCCN(CCN3CCN(c4cccc(Cl)c4)C3=O)C2)c1
InChIKey: CUOZZEMLTFRECQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.95, ALogP 4.47, HBA 3, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cn1c(=O)cc(NC2CCOCC2)c2cnn(-c3cccc(F)c3)c21
InChIKey: RVTIRLCVEXFDEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.37, ALogP 2.45, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=C(CN1CC2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: YMMTXWRRJUTBEI-LYTHVRBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 465.51, ALogP 2.95, HBA 5, HBD 3, PSA 103.43, QED 0.55
Compound (SMILES): CN1C(=O)C[C@@H]2CN(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: BXLDLKVUVUTHPO-WRHNGFHOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 479.54, ALogP 2.98, HBA 5, HBD 2, PSA 94.64, QED 0.6
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1
InChIKey: PKDOOWFDLLJJFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.49, HBA 5, HBD 2, PSA 96.19, QED 0.54
Compound (SMILES): CCOc1ccc(-c2csc(C(C#N)CNc3ccc4oc(=O)ccc4c3)n2)cc1
InChIKey: ROUUEDGRLIPWAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.49, ALogP 5.03, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: GTHODMWAZRBYGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.41, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C1N(CCN2CCCC(OCc3ccccc3)C2)CCN1c1cccc(Cl)c1
InChIKey: GESNZTWIXMSIMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.95, ALogP 4.26, HBA 3, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1cccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)c1
InChIKey: WNAKEYFAGBCYGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.91, ALogP 3.77, HBA 3, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CUTDGCWXWGJYEQ-XQWURTRYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 594.55, ALogP -0.23, HBA 14, HBD 3, PSA 202.09, QED 0.12
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C(C)C)cc1F
InChIKey: ABRIKSFMLSHUJV-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 348.44, ALogP 4.26, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)Oc2ccc(Br)cc2)CC1
InChIKey: DOTIKDYEWUQJPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 2.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIKey: SXCNUJCWUYAUNK-KQQUZDAGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: BAIUZEKJBYRNJE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.4, ALogP 3.54, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1cc2c(cn1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XYPLVWIPJIJDDL-ROXZIJFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIKey: YOLACCQKPJWLBG-DOMZBBRYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.36, ALogP 3.65, HBA 3, HBD 1, PSA 29.85, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)C)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: YNELBTNTUVNEMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.5, ALogP 4.58, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN(C)C)CC3)oc(=O)c12
InChIKey: VLFQECXKIODJJS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.54, ALogP 2.5, HBA 8, HBD 0, PSA 74.94, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NFXYOCVPZDWAEW-IESHYUSOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2293.52
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RQVQIXJMJUGVRJ-LJRYWARQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 2303.56
Compound (SMILES): COc1cccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)c1
InChIKey: NCXRDDKPZUSAQF-QRTMHTFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.55, ALogP 4.09, HBA 3, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIKey: KAFILMATCGJLAJ-DOMZBBRYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 353.39, ALogP 3.49, HBA 4, HBD 1, PSA 39.08, QED 0.86
Compound (SMILES): CC(=O)Cn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cc(F)cc(F)c1
InChIKey: ISINYRHGAOAMGJ-PBHICJAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.4, ALogP 3.71, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=C(Oc1cccc(F)c1)N1CCN2CCC1CC2
InChIKey: IKNIMCPSNFXNTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=c1oc(-c2cccnc2Oc2ccccc2)nc2ccccc12
InChIKey: PWJAZYUTCWYUIB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 316.32, ALogP 4.04, HBA 5, HBD 0, PSA 65.22, QED 0.57
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCNCC3)c21
InChIKey: HUTMGRZOYAWBHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.43, ALogP 1.11, HBA 3, HBD 4, PSA 86.02, QED 0.67
Compound (SMILES): CN(CCN1CCN(c2ccccc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: RUFBZCWKTFORNM-CXGRPWHSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.53, ALogP 4.08, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): COc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: FQGBVHSJVWGAGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cc(F)ccc1F
InChIKey: BEKYHWSQCOKQNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.46, ALogP 3.95, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChIKey: CYHOTEDWAOHQLA-AKGXXHIGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): Cn1c(=O)cc(Oc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3cc(F)ccc3F)c21
InChIKey: BLNGFYMVTVVSOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 470.86, ALogP 4.34, HBA 6, HBD 1, PSA 78.15, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F
InChIKey: KVJZVVVTUWLEPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.46, ALogP 3.95, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): CCCC(C)(C)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: LRFHICDJSWCQTA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.44, ALogP 4.61, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccs3)cc2c1
InChIKey: UYVTVBMVQADYTA-FNORWQNLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 9930 nM (pChEMBL 5)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O
InChIKey: LWZMEMOPULJQIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: ZMOKTZFOXVEKIW-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2cc(Cl)cc(Cl)c2)=NC1=O
InChIKey: GOVDXADQNGZDMM-UOWJXHAGSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 389.31, ALogP 6.02, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc2c1
InChIKey: PSYPLRBBSDXLSS-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: BUNAAXHJTQLZBX-CVEARBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): CCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIKey: WAIXLEXNKNHLPX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.61, ALogP 3.43, HBA 8, HBD 0, PSA 74.94, QED 0.53
Compound (SMILES): COC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIKey: XMAUGNDRSGSXCW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 355.42, ALogP 2.96, HBA 7, HBD 1, PSA 77.24, QED 0.54
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)S/C1=C\c1cccs1
InChIKey: QMQLANJWGGAENP-WQLSENKSSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.83, ALogP 4.48, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: BGMVUCABLHEDJF-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 by patch-clamp electrophysiology assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 283.76, ALogP 4.08, HBA 1, HBD 3, PSA 65.66, QED 0.48
Compound (SMILES): O=C(/C=C/c1cnc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIKey: LNMISTDXGJJEAO-OWOJBTEDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.41, ALogP 3.65, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1ncc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: QVRVLZOOVQTCDX-ONEGZZNKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 311.43, ALogP 4.2, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: AOUDOGUHRQTOKF-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.42, ALogP 3, HBA 4, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): COc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1
InChIKey: XLVSUPNJFAEBJI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.61, ALogP 3.6, HBA 8, HBD 0, PSA 74.94, QED 0.55
Compound (SMILES): COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1
InChIKey: QYOQPXSPQKIITP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.59, ALogP 3.35, HBA 8, HBD 0, PSA 74.94, QED 0.56
Compound (SMILES): O=C(CCC1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: GWIDFOFQLXLIML-BBMPLOMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 637.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.66, ALogP 5.68, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: YMAKLUCZHGNMLT-LYKKTTPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: KRQHPRIBLJFGIT-LYKKTTPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 95.67 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C\c1c[nH]c2ccccc12
InChIKey: YPGKAUICNLTEKA-BNCCVWRVSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.28, ALogP 5.56, HBA 3, HBD 2, PSA 57.25, QED 0.57
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc3c2CCCC3)c1
InChIKey: WLVDBLWXNWQIPT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.57, ALogP 5.74, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(OC)cc2)c1
InChIKey: ZNQGGFOOUOQCLP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.5, ALogP 4.87, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): CCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCC3
InChIKey: CUQRMRTXIDBXOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 300.4, ALogP 4.41, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: GJCSUYPWABPGBD-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.39, ALogP 3.24, HBA 5, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1
InChIKey: IEOAQSFKJBAJKL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.48, ALogP 3.83, HBA 7, HBD 1, PSA 105.76, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccncc1
InChIKey: KXDJPEQAMAVIIC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.48, ALogP 4.52, HBA 6, HBD 0, PSA 60.67, QED 0.36
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccncc2)c1
InChIKey: JGLSXUYFUCPQGV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.47, ALogP 4.25, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CC(=O)NC[C@@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: OMGYGJAXAIBJFG-SNVBAGLBSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.25, ALogP 0.01, HBA 3, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): CC(=O)NC[C@@H](NC(=O)Oc1ccccc1)C(=O)O
InChIKey: YONSLXAUTCQXBM-SNVBAGLBSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.25, ALogP 0.36, HBA 4, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: WAJARHMGAQFYHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.37, ALogP 5.33, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F
InChIKey: BNJKISKKEISOIC-CVEARBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: DUSSUBQZYNSPKD-IZLXSDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 518.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FORYPCKUFUEFLU-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccnc2OC)c1
InChIKey: XIDWGLCCNBGPKR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.49, ALogP 4.26, HBA 5, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccnn2C)C(=O)O)c(C)c1
InChIKey: VMVJIFRMZYAOTM-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.45, ALogP 0.51, HBA 6, HBD 3, PSA 130.39, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cncnc2)C(=O)O)c(C)c1
InChIKey: RPCVIPLKZYASGI-CQSZACIVSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.44, ALogP 0.56, HBA 6, HBD 3, PSA 138.35, QED 0.63
Compound (SMILES): CCCCCCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIKey: HZGFEYRPLLRVMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.53, ALogP 6.91, HBA 3, HBD 0, PSA 35.53, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: MGTSFUGVJYPJBE-OVCLIPMQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.8, ALogP 6.03, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: PPIXLDHQYDDLOH-KGLIPLIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 399.46, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDTLYCFADICLAZ-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 403.42, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1
InChIKey: NDUKSSFKHVGCNM-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: BLPMBDMRCJRRQE-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.56, ALogP 4.37, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccncc2)C(=O)O)c(C)c1
InChIKey: ICJUHHLRNHLUSZ-OAHLLOKOSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.45, ALogP 1.17, HBA 5, HBD 3, PSA 125.46, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/c3ccc(C)c(F)c3)ccc21
InChIKey: CWEWVLSYVACYHL-ZVHZXABRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.41, ALogP 6.01, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)s2)cc1
InChIKey: QGGPAZCMZXMKMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.52, ALogP 6.72, HBA 4, HBD 0, PSA 35.01, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc2c(c1)CCCCO2
InChIKey: NZKJWRHDFIPPKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.76, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCOC(=O)C(Sc1nnc(COc2ccc(CC)cc2)n1CC)C(C)C
InChIKey: RNCJWHBQJOYSEG-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 391.54, ALogP 4.12, HBA 7, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): O=C(c1ccc2ccccc2n1)c1ccccc1C(F)(F)F
InChIKey: XNSLZPLNMNWOBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.27, ALogP 4.48, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O)c1ccsc1
InChIKey: VKUPUJBOOYACFB-SNVBAGLBSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.3, ALogP 2.22, HBA 5, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: VXWUROHCGULBAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.58, ALogP 3.87, HBA 9, HBD 2, PSA 144.25, QED 0.32
Compound (SMILES): O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: GSABPLXEDGVPNJ-IJMNMRELSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.6, ALogP 4.78, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIKey: OZCGPVBNRJKAGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.82, ALogP 2.73, HBA 6, HBD 1, PSA 113.05, QED 0.73
Compound (SMILES): CC(O)c1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: PZYHGXGNJUMRKE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.41, ALogP 5.33, HBA 4, HBD 2, PSA 66.63, QED 0.46
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2F)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: MKJUKAUNROWEHZ-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 489.57, ALogP 4.67, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c12
InChIKey: KCXWXDGJLDWDTF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SARS coronavirus helicase assessed as phosphate release by malachite green assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.25, ALogP 2.31, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(NC(C)=O)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RURMBSCVCKOVLA-CWLDZYDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 6.33, HBA 4, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): O=C(C=C1CCN(C(=O)c2cccc(O)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: YOHNUIZUGOQKIN-AREMUKBSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): C/C=C1\C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: YIGOKHBZLOAEQX-IRBKXZKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.48, ALogP 3.54, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ncccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NROVVWMGTIZNGL-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7189 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)cn2c1)c1ccc(-c2ccccn2)cc1
InChIKey: AQDSANBSLIXFAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.41, ALogP 4.53, HBA 4, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
InChIKey: FGQLPUTYZYTKLO-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 272.33, ALogP 3.19, HBA 4, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): COc1cccc(O)c1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIKey: POLVMCDWJGUXGJ-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 517.6, ALogP 4.25, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)c1
InChIKey: VUQDCYLXXICKOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.47, ALogP 3.47, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): CCCCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: DSPGZIOMOKLPIM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.62, ALogP 4.6, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C5CC5)c(C)n4c3)cc2)nc1
InChIKey: BKHHAWLKYJADJX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 4.84, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)cc1NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: IFSFAAPAESONGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 428.12, ALogP 4.62, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: AISACCGWYLBAMP-PXJZQJOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.74, ALogP 5.16, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CNc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MOOQXTUPPQCLBO-NTRGXQNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.57, ALogP 3.51, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): CCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: NJXHWJBPZDZTSA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.55, ALogP 4.86, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CC(=O)Nc3ccc(Cl)cc32)c1
InChIKey: SAYUKQWCCVRWQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.83, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1)c1cc(O)c(O)c(O)c1
InChIKey: CBWDECVEICKCIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.38, ALogP 3.27, HBA 6, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): Cc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PUZGAVBRJNMHLD-XUEBXJBISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.77, ALogP 6.02, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CCCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
InChIKey: JCKLQUVSLOROKR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.63, ALogP 6.03, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3cnc(-c4ccc(F)cc4)cn3)cn12
InChIKey: WKZYDHCCCXGXRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)nc3)cn12
InChIKey: IQEVMZZVGFVMJN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: CZKJPEYBHWATBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 343.45, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85