lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1
InChIKey: GPAIMYGNLZYSRN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.3, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIKey: VWGFBGMULZAECR-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.56, ALogP 6.6, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(=N)N)C1=O
InChIKey: XAHOMYQYMFNUJP-ZNZIZOMTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 561.66, ALogP 1.12, HBA 5, HBD 5, PSA 157.64, QED 0.18
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.86, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCC2)CC[C@@]12C=Cc1ccccc12
InChIKey: UWBHMEUINMIHQE-XRQHJSPUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1Br
InChIKey: MYUARQRELPTIBO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.13, ALogP 4.73, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): CCC(=O)N[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XIFKPFWFJRCLFX-CKYUGBRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCIZZXSACGJLQG-MNGRFEMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: ZARBOTMPCCXOHE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.95, ALogP 6.69, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CQHWVRVOKKOIJC-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.5, ALogP 6.94, HBA 5, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: SJRCSWXLNHDZIX-SVBPBHIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R
Measurement: EC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 560.67, ALogP 2.36, HBA 4, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): Brc1ccc(CCCn2ccnc2)cc1
InChIKey: QCQTVUDLIJGAGO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17,20 lyase component of P450-17alpha
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 265.15, ALogP 3.28, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): C[C@H]1CN(CC[C@H](CC2CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: STSDXEDJWCUXPS-LASKTHCNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
InChIKey: NKARZGURZMIRMA-RBSFLKMASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of phosphorylated form of rat liver glycogen phosphorylase
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 265.35, ALogP 0.27, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: DHDRBUQCZPZXNW-IJPMLFLGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1853.16
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(F)cc1F
InChIKey: APPPPSTYYVIZQT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.33, ALogP 3.93, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIKey: PNPBIVBXLHZEEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 563.62, ALogP 6.32, HBA 6, HBD 2, PSA 79.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: MYHKNDAXFYJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.86, ALogP 2.21, HBA 4, HBD 3, PSA 89.26, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(SSc2cc(Cl)c(C(=O)OCC)cc2S(N)(=O)=O)cc1Cl
InChIKey: OUGTYTGNEQNCJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 589.52, ALogP 3.44, HBA 10, HBD 2, PSA 172.92, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(S)cc1Cl
InChIKey: UZDRGCZEBIAWEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 295.77, ALogP 1.45, HBA 5, HBD 2, PSA 86.46, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): COc1cc(Br)c(OC)c2c1C(CN)C2
InChIKey: MPBCKKVERDTCEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-IMMUGOHXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R stably expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccc(Br)cc2Cn2nc(C(=O)O)cc2C)c1
InChIKey: YEYGLBZGRJWSSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.29, ALogP 4.59, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)O)cc1Cl
InChIKey: FBOIEMBVOCHQBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.77, ALogP 0.15, HBA 5, HBD 2, PSA 131.6, QED 0.81
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)O)cc1Cl
InChIKey: PVHJHKPTLMGSMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.79, ALogP 0.54, HBA 5, HBD 2, PSA 131.6, QED 0.82
Compound (SMILES): O=S(=O)(CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: JLBVWHHVKVXOOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 644.12, ALogP 8, HBA 8, HBD 1, PSA 103.55, QED 0.13
Compound (SMILES): O=S(=O)(CCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: SOFMGJHORUKREC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 653.2, ALogP 8.21, HBA 8, HBD 2, PSA 106.35, QED 0.11
Compound (SMILES): CCCN(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: LOWIJALPIWAMBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 623.15, ALogP 7.26, HBA 8, HBD 1, PSA 97.56, QED 0.15
Compound (SMILES): CS(=O)(=O)CCN(CC#N)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: JGUKCUUOQNQOBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 620.11, ALogP 6.38, HBA 9, HBD 1, PSA 121.35, QED 0.16
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RVUTWEFFIHQSMC-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMFQRYSLIXDAIU-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: TYRZSNKCILDHRL-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PPTHWQPIUBBSNS-LTILXXMSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 700.73, ALogP 4.24, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: XDXWPIHCPCVOLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.26, ALogP 5.3, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: HBNMFZZQCIPDOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 596.63, ALogP 6.37, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: NAHPEMQMXDXGBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 614.62, ALogP 6.5, HBA 8, HBD 2, PSA 106.35, QED 0.13
Compound (SMILES): CCCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZZOFSNIYKIWAIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.12, ALogP 6.92, HBA 8, HBD 2, PSA 106.35, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IRPQLCLTIKGBTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 609.12, ALogP 6.92, HBA 8, HBD 2, PSA 106.35, QED 0.15
Compound (SMILES): CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: ZBLAAHDPBNVTSV-SILNSSARSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.13, HBA 7, HBD 2, PSA 127.69, QED 0.23
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OLOPACVMUDGOAP-SWNFZKLOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 672.68, ALogP 3.62, HBA 8, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VXFFMDVLGNSKLD-TYTGLEOTSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 758.79, ALogP 4.33, HBA 9, HBD 7, PSA 222.03, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XYPIYAMNGMADEW-AIOJJWOTSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 714.76, ALogP 3.23, HBA 10, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ACBRLWQCKVTJGC-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 457.51, ALogP 0.26, HBA 7, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: DFTFCGBEORNTBO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: GZOHLDYEXZLRSH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 419.25, ALogP 4.42, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QTOMJHOGJJSNIH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.7, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIKey: YSPIXBPWQQAKRS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.37, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1Cl
InChIKey: QFJGKFOVRSXICQ-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 4.77, HBA 7, HBD 2, PSA 127.69, QED 0.17
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HXMJWQVQEFCCOS-ATJXCDBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.04, ALogP 3.73, HBA 6, HBD 2, PSA 118.69, QED 0.23
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1
InChIKey: BHZWACACNOOTKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 577.08, ALogP 6.57, HBA 7, HBD 1, PSA 86.48, QED 0.21
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](C(=O)O)N(C(=O)/C=C/C(=O)O)C1
InChIKey: ZALHFQNLXQORTH-FGLATXDZSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Activity at rat mGluR8 receptor measured as intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 272.21, ALogP -1.91, HBA 5, HBD 4, PSA 158.23, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OMTUKAQKPJMSFK-TVJRNMROSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.45, ALogP -2.21, HBA 8, HBD 3, PSA 159.18, QED 0.44
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1
InChIKey: PMNXVLOADVXDDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 528.63, ALogP 5.35, HBA 8, HBD 2, PSA 106.35, QED 0.22
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: CKYBCMOIKHZIMK-VXLWULRPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.46, ALogP 6.59, HBA 3, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: NKARCIYVXKTTNZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZUMUOUAXROXUAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.25, ALogP 6.32, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LZNRFDNXLDVLHG-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.14, ALogP -0.67, HBA 3, HBD 3, PSA 121.77, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O
InChIKey: GODDFNDSOAANHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.37, ALogP -0.72, HBA 6, HBD 4, PSA 118.36, QED 0.51
Compound (SMILES): CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: LBJQTEKVLPSHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 309.39, ALogP -0.28, HBA 6, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)CSc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NCN2
InChIKey: PSHQSUDFAALNLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.48, ALogP 0.74, HBA 6, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(F)c5)c4c3)o2)CC1
InChIKey: QLLLIGGXRUNRDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.64, ALogP 5.92, HBA 7, HBD 1, PSA 86.48, QED 0.24
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: JJFUKUWAIIHMHH-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MLDAHNABORMCIW-UMVYAPTFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 678.71, ALogP 3.68, HBA 9, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SJFIUCGXOKWMTA-MZXRPKKJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 730.8, ALogP 4.38, HBA 8, HBD 7, PSA 204.96, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QLYDPNJBQLKSJW-NJIWFKEJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 738.76, ALogP 3.18, HBA 10, HBD 7, PSA 231.26, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SCFDAWOKUNONKP-XJACLPGGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 787.63, ALogP 3.93, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QDCFZMDANJYLAS-NJIWFKEJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 733.74, ALogP 3.04, HBA 10, HBD 7, PSA 245.82, QED 0.05
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SDPSFSZQPDHRKL-CFLSSUJWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.54, ALogP -0.99, HBA 9, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ANODMOSBERNBFW-CJUKTHODSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.49, ALogP -1.66, HBA 9, HBD 3, PSA 172.07, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4)c3c2)o1
InChIKey: RZEMPBRXCDBLDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.62, ALogP 5.49, HBA 8, HBD 2, PSA 106.35, QED 0.21
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIKey: BRNLGNMUIVCUED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 469.26, ALogP 5.3, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIKey: MBOOYYNGNHOKNT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 437.24, ALogP 4.56, HBA 4, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N)ncc2c1
InChIKey: DXLSIJUGUJXUIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.44, ALogP 5.77, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: UTVABCSMEKUFLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4C)ccc3C)ccc2n1
InChIKey: VTKMDZCBBTUOHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.46, ALogP 6.23, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1SSc1cc3c(cc1S(N)(=O)=O)S(=O)(=O)NCN3)NCNS2(=O)=O
InChIKey: IOCNTZMEFCTTTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 588.72, ALogP -0.9, HBA 12, HBD 6, PSA 236.72, QED 0.23
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1
InChIKey: BDCAOKLPNVNFEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.09, ALogP 6.43, HBA 7, HBD 1, PSA 86.48, QED 0.22
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: KGHQISWDCXQGHL-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.46, ALogP 4.74, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: GGJVIKJRBHCNKM-MAODMQOUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IJEMUOZOHBMZSW-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase 8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.51, ALogP -1.05, HBA 8, HBD 3, PSA 159.18, QED 0.45
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: XNBYETXMULNTPG-FKBYEOEOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.64, ALogP -0.88, HBA 7, HBD 8, PSA 235.25, QED 0.07
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Br)c1
InChIKey: NZZPOOOJDRHMCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 480.16, ALogP 5.04, HBA 4, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1
InChIKey: XUBYJWPTNIAGSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.57, ALogP 5.62, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: XPRHLFWRKKPHTO-BVZFJXPGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIKey: ANECZFSQWGGBGJ-IPHXSNPTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of estradiol to estrone conversion in MG63 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.46, ALogP 4, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: HSIRMAVTZOFUEE-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.55, ALogP 3.63, HBA 5, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1
InChIKey: MRIVPRZNMCCALI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: HQMQBWSLPHAVOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.6, ALogP 5.93, HBA 6, HBD 2, PSA 79.38, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: RZLPZBLBQNNVLZ-YKSBVNFPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from human MC1R stably expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NC3CC3)ncc2c1
InChIKey: IZZSAERQBCCMSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.5, ALogP 6.76, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1)c1ccccn1
InChIKey: NXQXZOZVAHCESP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 677.68, ALogP 7.33, HBA 9, HBD 2, PSA 119.24, QED 0.1
Compound (SMILES): Cn1ccnc1S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: AZDCMGDGNHSVCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 680.68, ALogP 6.67, HBA 10, HBD 2, PSA 124.17, QED 0.11
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1
InChIKey: VRYFSXIIADGQNU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: CGJLVAQLVZMIRX-GJFSDDNBSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.53, ALogP 5.81, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): O=C([O-])COc1cccc(CN2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: CGJLVAQLVZMIRX-JIDHJSLPSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at rat PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 5.81, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: XBECMWNKXTURNS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 470.15, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIKey: XUUCQRYDAYSQOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 437.24, ALogP 4.56, HBA 4, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MMJHUKOMQZXIPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.45, ALogP 6.31, HBA 4, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): CS(=O)(=O)CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RMPVKBBFQRDYJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.05, ALogP 6.57, HBA 8, HBD 1, PSA 103.55, QED 0.17
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat PFT
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@H](CN)C2
InChIKey: MPBCKKVERDTCEL-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@@H](CN)C2
InChIKey: MPBCKKVERDTCEL-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CNc1ncc2cc(-c3cc(Nc4nc5cc(C(F)(F)F)ccc5[nH]4)ccc3C)ccc2n1
InChIKey: XDGHTBHPIPZHLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.45, ALogP 6.29, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ncc2c1
InChIKey: RAWAQXBVMDKSIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 4966 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N(C)CCCN3CCOCC3)ncc2c1
InChIKey: WKGOYAITUGNCTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF kinase assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 577.65, ALogP 6.34, HBA 6, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): COC(=O)CS(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: YPCURFMEPZZXPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 341.79, ALogP 0.24, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: SSCZNHPGVYPRQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.82, ALogP 0.63, HBA 6, HBD 1, PSA 120.6, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)NN)cc1Cl
InChIKey: UQAWWVCJRQMWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.8, ALogP -0.94, HBA 6, HBD 3, PSA 149.42, QED 0.37
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45