lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-WIGRTHMWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: DOJHCLMMZBGBQY-WLZLZCSNSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 650.82, ALogP 5.15, HBA 7, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC/C=C(\C)CCC=C(C)C
InChIKey: PCMGNEFMPPLRII-BZCFBNKFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 772.11, ALogP 8.74, HBA 7, HBD 3, PSA 116.56, QED 0.06
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC=C(C)C
InChIKey: QMUSHXFQMCVHRH-LVWCRJLFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 689.97, ALogP 6.63, HBA 7, HBD 3, PSA 116.56, QED 0.11
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2c1
InChIKey: SJZGJLYNRZRTHV-OSJLBECQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12
InChIKey: WQPYGRKAOXZYEH-OSJLBECQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2n1
InChIKey: ROPVYNUGSZRGBD-APAWJXJHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 694.9, ALogP 5.53, HBA 8, HBD 3, PSA 129.45, QED 0.11
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccccc1
InChIKey: VDOIRLNHAAJVAF-AOKUBALNSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WWGONUOHFVVGEW-HZYWKQLSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
InChIKey: FWWJGHORTZMPHN-QTSVPKBSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 673.88, ALogP 4.99, HBA 8, HBD 3, PSA 125.79, QED 0.13
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(F)cc1
InChIKey: BNBSDZRWCCHBOZ-HZYWKQLSSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Geranylgeranyl transferase from bovine brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 661.84, ALogP 5.12, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): Nc1nc(OCC2CC=CCC2)c2[nH]cnc2n1
InChIKey: RXNXVXFFAAPSTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.29, ALogP 1.67, HBA 5, HBD 2, PSA 89.71, QED 0.8
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: VJGKWMZBCANVTK-LPHOPBHVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 530.53, ALogP 2.87, HBA 7, HBD 3, PSA 130.09, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCO2
InChIKey: VYVQCVGITLHGKO-AVRDEDQJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.58, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: OVUGUCBXXXUOKB-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.44, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.62
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2
InChIKey: OAUKXLIBIFPGBT-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 494.55, ALogP 2.28, HBA 7, HBD 3, PSA 130.09, QED 0.48
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LNLRVIIANTYUMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.46, ALogP 2.06, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2nc(O)oc2c1
InChIKey: HTULCSBVNFKESE-JXFKEZNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 507.55, ALogP 2.4, HBA 8, HBD 4, PSA 157.89, QED 0.34
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: WCTQMYKQMWXKOY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.58, ALogP 3.65, HBA 6, HBD 3, PSA 106.54, QED 0.36
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CCCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: OQCZUOBRJHZFIL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.55, ALogP 2.31, HBA 7, HBD 4, PSA 143.84, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCC2
InChIKey: DLQBQFSQHGOQNE-RDPSFJRHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.6, ALogP 3.04, HBA 5, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: LHGHYRBRMNOGPF-CUNXSJBXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 544.63, ALogP 4.36, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-CYFREDJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: FJUFYEBFJYPEFS-AVRDEDQJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 512.58, ALogP 3.09, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ncsc2c1
InChIKey: VVILZPGXJJNTRY-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 507.62, ALogP 3.16, HBA 7, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(C(C(=O)O)c4ccccc4Cl)CC3)n2)cc1
InChIKey: LKSWAZHDIUUOKT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470, ALogP 4.45, HBA 6, HBD 4, PSA 115.33, QED 0.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2
InChIKey: HTJMDVDUBVVYKB-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 492.58, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: KBRCQTXEFPMTDE-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 498.56, ALogP 2.7, HBA 6, HBD 3, PSA 120.86, QED 0.46
Compound (SMILES): COC(=O)CC(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: OZAJBBZJZBUQOI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.52, ALogP 1.99, HBA 8, HBD 4, PSA 141.63, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ccsc2c1
InChIKey: UVRKETLYFWGQPV-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccccc1
InChIKey: KUGOKSJJMZIXRT-FPOVZHCZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.54, ALogP 2.55, HBA 5, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1A/GluN2B receptor (unknown origin) expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3oc(-c4ccc(C(=N)N)cc4)nc3c2)C(=O)O)cc1
InChIKey: YUQXUXRQTHCXHR-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.56, ALogP 2.25, HBA 7, HBD 5, PSA 188.47, QED 0.16
Compound (SMILES): Oc1c2cnc3c(c2nn1-c1ccc(OC2CC2)cc1)CCCC3
InChIKey: ZAYUCIMDULREJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: In vitro displacement of [3H]Ro-151788 from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.38, ALogP 3.55, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Ability to block the alpha5-beta1 integrin binding to fibronectin
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LNLRVIIANTYUMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.46, ALogP 2.06, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin binding to fibrinogen
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to block the alphaV-beta3 integrin binding to vitronectin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): Nc1nc(OCC2CC=CCC2)c2[nH]cnc2n1
InChIKey: RXNXVXFFAAPSTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.29, ALogP 1.67, HBA 5, HBD 2, PSA 89.71, QED 0.8
Compound (SMILES): Oc1c2cnc3c(c2nn1-c1ccc(OC2CC2)cc1)CCCC3
InChIKey: ZAYUCIMDULREJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro displacement of [3H]Ro-151788 from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.38, ALogP 3.55, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccccc2)C(=O)N1C
InChIKey: VFUVGUZEMNDVNU-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 1.83, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C)C(=O)c2ccccc21
InChIKey: WZCXGMUYDANGNR-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C
InChIKey: ILYYQGUBBTURQO-ZDGMYTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.5, ALogP 1.97, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O
InChIKey: FZPMVZIUIJGUHY-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.5, ALogP 3.44, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1C
InChIKey: YBJSOEWZLLTJRL-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.51, ALogP 3.87, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LSVTUWOGOWCXDN-RIHNOLBDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.49, ALogP 1.6, HBA 5, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C
InChIKey: QMCJONSPJGHRLZ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 1.89, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C
InChIKey: BJRRCQULSLNAAG-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C
InChIKey: WGDMUHZKFLSQSQ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N[C@@H](C)C(=O)NC2C(=O)N(C)N(C(C)C)C(=O)c3ccccc32)cc(OC)c1
InChIKey: JOJRYUUYDRKUSO-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.56, ALogP 1.85, HBA 6, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-FZADBTJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LYZWUIAAVDUETF-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.49, ALogP 2.11, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)C(c2ccccc2)=NC1(C)C
InChIKey: GZIBRBAEAXITIV-BBQAJUCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 3.22, HBA 4, HBD 2, PSA 90.87, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: DDVJBUDKFFSDRR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.62, ALogP 2.92, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: KNPFMCSKXDNPIO-OWJIYDKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.57, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: IMMKLMCETILXOA-NQCNTLBGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.55, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C
InChIKey: JLQLEAFPUREBCN-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.56, ALogP 2.56, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccncc2)C(=O)N1C
InChIKey: CTUUYPAQWONEAT-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-YPHZTSLFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C
InChIKey: RNXGWGGLGUFLER-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)C(=O)N1C
InChIKey: DFYSYZDWRCSWKY-CPFIQGLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.57, ALogP 2.98, HBA 4, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: JRUAERMDOBBUGN-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.69, ALogP 6.16, HBA 5, HBD 2, PSA 88.52, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KTFDVFAZYXCZBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.52, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N=C(N)NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCRUFWDIRARGLM-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 449.49, ALogP -0.29, HBA 6, HBD 6, PSA 183.7, QED 0.15
Compound (SMILES): COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XCEGGAPJHNNCCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 10 uM
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 3.84, HBA 7, HBD 2, PSA 102.02, QED 0.63
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
InChIKey: XAHWDFRDQNVXQX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 489.55, ALogP 0.17, HBA 8, HBD 5, PSA 158.22, QED 0.28
Compound (SMILES): COc1ccc(Oc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: UJFBIZDVIYZHRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 100 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.41, ALogP 4.11, HBA 6, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: AHRSQGNUSVEEMW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.58, ALogP 4.99, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: GQIUISIPQMWLHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1(C)CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: RYQPJXOPUYSISP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.59, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KBNPAUMJJDMVAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.49, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl
InChIKey: CPHUWRHMKFXMHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 371.91, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: HLPQICVVEMSECL-KRWDZBQOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.92, ALogP 3.69, HBA 5, HBD 0, PSA 65.16, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: HLPQICVVEMSECL-QGZVFWFLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.92, ALogP 3.69, HBA 5, HBD 0, PSA 65.16, QED 0.63
Compound (SMILES): CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: FTAHDFVHYRVMMM-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 512.04, ALogP 3.11, HBA 7, HBD 0, PSA 99.3, QED 0.46
Compound (SMILES): CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: NUJGHNLMPMXIMK-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 462, ALogP 4.86, HBA 5, HBD 0, PSA 65.16, QED 0.48
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHDDXSALSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KTFDVFAZYXCZBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.52, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N=C(N)NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCRUFWDIRARGLM-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 449.49, ALogP -0.29, HBA 6, HBD 6, PSA 183.7, QED 0.15
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
InChIKey: XAHWDFRDQNVXQX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 489.55, ALogP 0.17, HBA 8, HBD 5, PSA 158.22, QED 0.28
Compound (SMILES): c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XWWRLKIBRPJQJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 4.06, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: AHRSQGNUSVEEMW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.58, ALogP 4.99, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: GQIUISIPQMWLHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1(C)CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: RYQPJXOPUYSISP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.59, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KBNPAUMJJDMVAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.49, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl
InChIKey: CPHUWRHMKFXMHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.91, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: FTAHDFVHYRVMMM-DEOSSOPVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.04, ALogP 3.11, HBA 7, HBD 0, PSA 99.3, QED 0.46
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Dissociation constant of radiolabeled compound binding to alpha-v-beta-3
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XCEGGAPJHNNCCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 10 uM
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 3.84, HBA 7, HBD 2, PSA 102.02, QED 0.63
Compound (SMILES): COc1ccc(Oc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: UJFBIZDVIYZHRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 100 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.41, ALogP 4.11, HBA 6, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): CCCCCCC#Cc1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIKey: NIKJJDARCUJOSC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.56, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CCCc1ccccc1)c1ccc(C#N)cc1
InChIKey: CKADUCCMLBGQGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.55, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1
InChIKey: XXNOXIHVPUERGU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.51, ALogP 4.87, HBA 5, HBD 0, PSA 74.63, QED 0.56
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1
InChIKey: WKAGYWLHSJYLDM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 4.26, HBA 6, HBD 0, PSA 87.52, QED 0.44