lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: XVKVZJRZDGREIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.56, ALogP 4.08, HBA 4, HBD 1, PSA 79.62, QED 0.81
Compound (SMILES): CCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: FWDQKPVLSVRYRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.55, ALogP 3.94, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO
InChIKey: VSGRXSHIXKUPPN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.01, ALogP 3.8, HBA 8, HBD 3, PSA 113.26, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: MRAXIOYVXDJJBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.56, ALogP 4.48, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
InChIKey: WIXXUCKYLZMMCZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.01, ALogP 4.56, HBA 7, HBD 3, PSA 104.03, QED 0.23
Compound (SMILES): CCCCS(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIKey: YTWQKHQJTROKAZ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.6, ALogP 2.55, HBA 7, HBD 1, PSA 78.43, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: MXQJCXBZZGUBSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.85, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: COKSKIXACCXTRS-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1
InChIKey: AJBBNBBBDUCRTB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.67, ALogP 4.73, HBA 8, HBD 1, PSA 68.1, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: AJMNLBKMFPNGME-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.51, ALogP 4.62, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CC(C)CC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O
InChIKey: KZOWEKTYNNICLE-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.47, ALogP 4.03, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C1NCC(O)=C1C(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: GKBFHFCBFJCBFH-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.36, ALogP 2.61, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(c2ccccc2)NC1=O
InChIKey: RSYBGZDWNUKPIV-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.46, ALogP 4.36, HBA 3, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(CCC(=O)O)cc2)cc1NC(=O)c1cccnc1
InChIKey: BOPRDMTZSPETAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 361.4, ALogP 3.6, HBA 4, HBD 3, PSA 105.31, QED 0.58
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1NC(=O)c1cccnc1
InChIKey: RDCMNIIHYRJNTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.06, HBA 5, HBD 2, PSA 97.55, QED 0.65
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1NC(=O)c1cccnc1
InChIKey: FNINCTYSXKYBEW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.47, ALogP 4.94, HBA 5, HBD 2, PSA 94.31, QED 0.34
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CCNC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZLTQPWYNPZMERV-FTBITJBVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 586.74, ALogP 3.8, HBA 10, HBD 4, PSA 126.58, QED 0.2
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OGOQNRBUNPPPHS-FANUBLADSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 572.71, ALogP 3.76, HBA 10, HBD 4, PSA 126.58, QED 0.21
Compound (SMILES): CNC1(CCCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FFYBNGFIOFCROV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 206.29, ALogP 1.99, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: YROMCCIDISNCOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: IQFXDOJWHPEPAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cc(Cl)ccc2O)n(C)c1Cl
InChIKey: VTKAGCUSZSWYBW-SSZFMOIBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.31, ALogP 3.51, HBA 5, HBD 1, PSA 71.66, QED 0.88
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl
InChIKey: IIWLQNGPKWAHDD-SSZFMOIBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.76, ALogP 3.62, HBA 5, HBD 1, PSA 71.66, QED 0.82
Compound (SMILES): Cc1c(C(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2C#N)n1C
InChIKey: KNILSOKXXYKGCE-SDXDJHTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.9, ALogP 3.33, HBA 5, HBD 0, PSA 75.22, QED 0.83
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2N)n1C
InChIKey: ZDGXKLKXFQIKGA-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.93, ALogP 3.22, HBA 5, HBD 1, PSA 77.45, QED 0.82
Compound (SMILES): Cc1c(C(C)C)s/c(=N\S(=O)(=O)c2cc(Br)ccc2C#N)n1C
InChIKey: RSSUIFHWIWSHIZ-SDXDJHTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.35, ALogP 3.44, HBA 5, HBD 0, PSA 75.22, QED 0.77
Compound (SMILES): O=C1[C@H]2C3CCC(C3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: AZEYWBIKLUFKOJ-YPXMJKPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.27, ALogP 3.02, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-PESDSKBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: WKIPITWCGDNMDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 484.62, ALogP 4.74, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)cc1
InChIKey: KKUTUPAEQHOUFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.59, ALogP 4.65, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(C[C@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: XXKVQRQWTNIHRQ-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.49, ALogP 4.58, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: RPKLYXZEDWZHSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.59, ALogP 4.35, HBA 5, HBD 1, PSA 88.85, QED 0.58
Compound (SMILES): CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O
InChIKey: JAAWGUUOBQPIMA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.97, ALogP 4.03, HBA 7, HBD 3, PSA 104.03, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CC(C)(C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: FDSBFCLFSPDFRP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.52, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.58
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: WAWZDKTUQQRILI-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, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BVMLPMCCWDUGDH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.66, ALogP 5.29, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: HGTGAIQIJPCZMF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.68, ALogP 5.54, HBA 8, HBD 0, PSA 72.87, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: LAGGNVKIMAMGMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.65, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): CC(=O)N1CCOc2cc3c(cc21)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: MDWSQWMMLXSJIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.71, ALogP 4.67, HBA 8, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): CCCCCCOc1ccc(NC(=O)C2=C(O)C(Cc3ccccc3)NC2=O)cc1
InChIKey: BEHXYFDDPCDWEZ-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.5, ALogP 4.14, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)NC1=O
InChIKey: VHIJAUIYYZURPY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 4.23, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1cccnc1
InChIKey: ZCIKAKHNUFEUJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 105.31, QED 0.64
Compound (SMILES): NCc1ccc(-c2ccc(N)c(NC(=O)c3cccnc3)c2)cc1
InChIKey: PMKGPBBSZCKGQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.38, ALogP 3.04, HBA 4, HBD 3, PSA 94.03, QED 0.64
Compound (SMILES): N#CCc1ccc(-c2ccc(N)c(NC(=O)c3cccnc3)c2)cc1
InChIKey: GOQFYFALBORUOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.38, ALogP 3.65, HBA 4, HBD 2, PSA 91.8, QED 0.72
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZTKUYEZCNXIYTO-QWOIFIOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.73, ALogP 3.23, HBA 11, HBD 4, PSA 129.82, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2ccc(N)c(NC(=O)c3cccnc3)c2)cc1
InChIKey: WADCCYGQKLULGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.41, ALogP 3.65, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HWNLTPXRJQGMPC-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 613.76, ALogP 4.21, HBA 10, HBD 5, PSA 146.45, QED 0.16
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: QHWBTIBHDHZSMZ-DWCTZGTLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 586.74, ALogP 4.72, HBA 10, HBD 4, PSA 126.58, QED 0.19
Compound (SMILES): CNC1(/C=C/c2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JXZSJGIEQLCVEB-FREMDOHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: CLKWUUNGQCSMKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.55, ALogP 4.32, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: KCBXQUWPZNVZIG-VQTJNVASSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 450.54, ALogP 2.86, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2O)n1C
InChIKey: LLJAXJFZIUWVSL-VKAVYKQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.92, ALogP 3.34, HBA 5, HBD 1, PSA 71.66, QED 0.88
Compound (SMILES): CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: FLPIBFXJTDQPCO-VQTJNVASSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc(Cl)c2)n1C
InChIKey: UWQKADFGEHVACA-VKAVYKQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.92, ALogP 3.64, HBA 4, HBD 0, PSA 51.43, QED 0.82
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2O)n1C
InChIKey: FVZHDFVPAIIABZ-PEZBUJJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 2.69, HBA 5, HBD 1, PSA 71.66, QED 0.91
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KPZMNMSYEODCQH-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.7, ALogP 1.92, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SCDDRAWTDGGDOH-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.7, ALogP 3.03, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-MRWIZJNUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: ZJEVPGYPMMBXFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 454.59, ALogP 4.68, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: PUDRHBJLNGSDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.01, ALogP 4.99, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KJWBLKINPVCYRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.63, ALogP 5.22, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: DNRXFINWYKFCPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.57, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: BCVLVGSGZQVOKG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.99, ALogP 4.34, HBA 7, HBD 2, PSA 93.03, QED 0.29
Compound (SMILES): CC[C@@H](CN1CCN(c2ccccc2OC)CC1)Nc1nc(C(F)(F)F)nc2ccccc12
InChIKey: HQSTUFQPVLSVBX-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.52, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCNc2nc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: FVJIMRXSKWNYGQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.46, ALogP 3.89, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: KBAMXOZNCXYSJT-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 617.5, ALogP 6.45, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: YGOJZWAMJUGUJD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.55, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(S(C)(=O)=O)CCO6)n3C)cccc2n1
InChIKey: UTIUIZHJMLEUQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 578.76, ALogP 4.08, HBA 9, HBD 0, PSA 93.45, QED 0.24
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1cccnc1
InChIKey: GNHJNMZDSNMDLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.33, ALogP 3.72, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccc(N)c(NC(=O)c3cccnc3)c2)cc1
InChIKey: UNJPNGAMBOAAEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.35, ALogP 3.17, HBA 4, HBD 3, PSA 94.03, QED 0.65
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1
InChIKey: UBQWMGRUZVYOPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): Nc1ccc(Cl)cc1NC(=O)c1cccnc1
InChIKey: RHHXTFPOSFVKLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1cccnc1
InChIKey: UUHMPDLNYGCWLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.23, ALogP 2.06, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CCc1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: ITVUSPVMUHFUQB-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.49, ALogP 2.13, HBA 6, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C
InChIKey: VCJRZGBNXMAJCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1
InChIKey: UWFRWYGMHWPIMQ-JKSUJKDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)ccc1Cl
InChIKey: OVMIORPNOMVMNH-BPNZPQAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.73, ALogP 2.32, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-GXJYFLSQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PCCSZLRCEHQSME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 545.76, ALogP 7.7, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: ZNHNBEXEBBBFMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.62, ALogP 5.07, HBA 4, HBD 0, PSA 70.83, QED 0.51
Compound (SMILES): Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: SJIUAJVZBGNRFY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 503.99, ALogP 5.11, HBA 6, HBD 2, PSA 83.8, QED 0.28
Compound (SMILES): CCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: FXBRDXOXJHZPDA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.73, ALogP 5.37, HBA 8, HBD 0, PSA 64.66, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: OPFJKGKEIAOBJQ-MRXNPFEDSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.49, ALogP 4.28, HBA 6, HBD 1, PSA 53.52, QED 0.61
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: USKZVJAZXRLUHK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.53, ALogP 5.74, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: BYMRLNXYRMIIKD-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 484.63, ALogP 4.98, HBA 8, HBD 0, PSA 72.87, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: WHKXNUMKCCTWNI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIKey: JCUBTYXXBDFOHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.59, ALogP 5.05, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(C)C(=O)CO6)n3C)cccc2n1
InChIKey: ZENBFJWQHFZSBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.68, ALogP 4.28, HBA 8, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C
InChIKey: ZWHFNBRLUSRMFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.58, ALogP 2.72, HBA 9, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C
InChIKey: HAJIPROMBKTILW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.56, ALogP 2.69, HBA 9, HBD 1, PSA 98.31, QED 0.45
Compound (SMILES): Cc1ccc(N)c(NC(=O)c2cccnc2)c1
InChIKey: HCSLVFLSZUTFCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.27, ALogP 2.22, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(N)c(NC(=O)c2cccnc2)c1
InChIKey: MFQYOJKTZOPMBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP 1.28, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: UAEWBZYTKIMYRQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.8, ALogP 5.29, HBA 4, HBD 3, PSA 106.34, QED 0.49
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: TUZSKSVCURDDOD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
InChIKey: QJNRRDWLNVGLID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIKey: YJTUMJAALUNJJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C3CC3)nc3ccccn23)cc1
InChIKey: FPQFSGNFLIZLQV-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.5, ALogP 2.44, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C)c1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: MMRITKOLOPLQTB-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cncc(C#N)c1
InChIKey: CSGMCSJYBVKFTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.92, ALogP 2.81, HBA 7, HBD 2, PSA 152.24, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: YXKKEOGFLPKGED-ZWKOTPCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.46, ALogP 1.87, HBA 6, HBD 3, PSA 104.96, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1Cl
InChIKey: AEVDLYOOKZEEDV-BPNZPQAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 291.73, ALogP 2.32, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: RPKQGAUIYCEYFA-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.15, ALogP 2.66, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: CADIUVOXJVKRSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.66, ALogP 6.14, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CGKNAWYMNWZFFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.66, ALogP 6.14, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1O
InChIKey: SLPRBNYHIRCQPB-RBUKOAKNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.54, ALogP 2.02, HBA 10, HBD 3, PSA 161.2, QED 0.35
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: BAMPTNHBDXHDRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.6, ALogP 5.36, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1O
InChIKey: SLPRBNYHIRCQPB-RTBURBONSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.54, ALogP 2.02, HBA 10, HBD 3, PSA 161.2, QED 0.35
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccn1
InChIKey: UPJVOWNSAUCCBH-RBUKOAKNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.53, ALogP 1.71, HBA 10, HBD 2, PSA 153.86, QED 0.41
Compound (SMILES): CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
InChIKey: ZWRDUCSPTGMSHB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.95, ALogP 4.57, HBA 6, HBD 2, PSA 83.8, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(C[C@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: OPFJKGKEIAOBJQ-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.49, ALogP 4.28, HBA 6, HBD 1, PSA 53.52, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@H](C)Nc2nc(C3CC3)nc3ccccc23)CC1
InChIKey: DVJBHFKQRUZCLO-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 417.56, ALogP 4.14, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: QRWDBCPLADXSGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.61, ALogP 5.79, HBA 7, HBD 0, PSA 59.98, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: RKDBVDKLNHXCIZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCC(=O)N6)n3C)cccc2n1
InChIKey: JQEQULOLEPTBRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.66, ALogP 4.25, HBA 8, HBD 1, PSA 85.17, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3nc4ccc(C(F)(F)F)cn4c3CC2)n1C
InChIKey: WKIHYCMRGGUMCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.54, ALogP 4.03, HBA 9, HBD 0, PSA 77.28, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccc(C(F)(F)F)cn6c5CC4)n3C)cccc2n1
InChIKey: KCLMHEWINSXASY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.64, ALogP 5.59, HBA 8, HBD 0, PSA 64.14, QED 0.2
Compound (SMILES): CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: JRZMGNCXDSZZAF-LEWJYISDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.51, ALogP 3.79, HBA 5, HBD 3, PSA 100.8, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIKey: SUTBGEJWOOOUFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: YJSYFCHNFUBPQY-VQTJNVASSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.5, ALogP 2.97, HBA 5, HBD 4, PSA 103.6, QED 0.36
Compound (SMILES): OC1COc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: WBQUTHJYYXHACE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.36, ALogP 4.2, HBA 5, HBD 2, PSA 67.27, QED 0.71
Compound (SMILES): OC1COc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: AHWOQIIPUGRKNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.81, ALogP 4.86, HBA 5, HBD 2, PSA 67.27, QED 0.63