lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: VJENYKSWLVMCIQ-PKTZIBPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.71, ALogP 2.28, HBA 6, HBD 5, PSA 165.14, QED 0.18
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: QBHPNULOGVBLPK-VQTJNVASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.63, ALogP 1.11, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: XLCGUPZEDKJEBQ-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.71, ALogP 2.28, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC1(C(=O)O)CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: TYZNDPBPQOUGBA-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.61, ALogP 0.87, HBA 6, HBD 5, PSA 165.14, QED 0.25
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCN=C(N)N
InChIKey: NKRHWEVWYHKLLC-LRDDRELGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.52, ALogP -1.54, HBA 6, HBD 6, PSA 217.51, QED 0.09
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: BEIVRYVGCFXIIG-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.61, ALogP 0.78, HBA 6, HBD 5, PSA 165.14, QED 0.23
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: FIJREYYHBSOWPF-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.62, ALogP 0.97, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): O=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QIVUVRPLLRMTDC-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: CLKBXQUHUHIIKD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human HeLa cell adhesion to fibronectin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.25, ALogP 2.67, HBA 6, HBD 0, PSA 103.58, QED 0.28
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: VWSBHFWKGOESTL-BOSQQAFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.75, ALogP 2.53, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: RCNHPBQFWAPIOX-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.66, ALogP 1.5, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: MVIVEASLSGRCJF-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.69, ALogP 1.89, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1
InChIKey: PWINFPFVCZSLBF-RTWAWAEBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.68, ALogP 0.9, HBA 6, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: GUZGCCVUYAYVHG-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: CJNYEVSPMJVADZ-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.65, ALogP 2.05, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIKey: LEYRYXRGQIDXPJ-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.59, ALogP 0.72, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-JXFKEZNVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-OXJNMPFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1
InChIKey: UZNHOYQJOOERKP-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.71, ALogP 1.98, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: CFKBIVHRJZFIMD-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: FIJREYYHBSOWPF-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.62, ALogP 0.97, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: CLKBXQUHUHIIKD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human A431 cell adhesion to fibronectin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.25, ALogP 2.67, HBA 6, HBD 0, PSA 103.58, QED 0.28
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: XGCZRGJUCNQVCO-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 596.77, ALogP 5.76, HBA 7, HBD 2, PSA 114.4, QED 0.31
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(C(=O)O)cc4)C(=O)O3)[C@H]21
InChIKey: SJFBUCGDRXJLSO-NXGGONJNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.75, ALogP 5.74, HBA 6, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(C(C)(C)O)cc4)C(=O)O3)[C@H]21
InChIKey: ROJNHXCKEQBZQP-FNRVNODHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 609.8, ALogP 6.7, HBA 7, HBD 1, PSA 102.37, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: RKPWNENDRHTTBF-MRSBGTAOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 611.78, ALogP 6.23, HBA 8, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: DJXITUPRUAXMQZ-MRSBGTAOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.79, ALogP 5.8, HBA 7, HBD 2, PSA 114.4, QED 0.29
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4cccc(OC)c4)C(=O)O3)[C@H]21
InChIKey: CWERXZGWAYOKSY-GGERONALSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 581.75, ALogP 6.48, HBA 7, HBD 0, PSA 91.37, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: HPWOLXYBUKCLAI-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.41, ALogP 1.72, HBA 4, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NTROKKRQHRCHDH-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 3.01, HBA 4, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: DPZKWNQLRZDLKI-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.5, ALogP 2.94, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)O)cc1
InChIKey: TXKSNDYANGEZPV-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.53, ALogP 3.33, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): NCC(CC(=O)O)c1ccccc1Cl
InChIKey: RNSIJRUPQJHCBR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): NCC(CC(=O)O)c1ccc(Br)s1
InChIKey: AGSZIPFOQSAPON-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 264.14, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.87
Compound (SMILES): NCC(CC(=O)O)c1ccsc1
InChIKey: FBIDJEVOFNFETB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 185.25, ALogP 1.27, HBA 3, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): NCC(CC(=O)O)c1ccc(O)cc1
InChIKey: AHHGOBRUDALIPK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 0.91, HBA 3, HBD 3, PSA 83.55, QED 0.67
Compound (SMILES): NCC(CC(=O)O)c1cccc(Cl)c1
InChIKey: MPBCYSRMIUBLQM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: RGPCXWUHNLAAMX-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.62, ALogP 1.83, HBA 7, HBD 5, PSA 138.4, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: XBFUEJIFEUVSQQ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.61, ALogP 1.69, HBA 7, HBD 4, PSA 126.37, QED 0.41
Compound (SMILES): CCNC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: VJKNTBIICLHWFT-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 459.55, ALogP 0.65, HBA 7, HBD 5, PSA 138.4, QED 0.38
Compound (SMILES): NCC(CC(=O)O)c1ccco1
InChIKey: PNVONHQAGBQVCW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 169.18, ALogP 0.8, HBA 3, HBD 2, PSA 76.46, QED 0.7
Compound (SMILES): NCC(CC(=O)O)c1cccs1
InChIKey: QDVRXIPQICAUFK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 185.25, ALogP 1.27, HBA 3, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): NCC(CC(=O)O)c1cc(Cl)cs1
InChIKey: FWDDUMUBUXMUGH-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: UJZSKNNWYHCFEO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.58, ALogP 6.46, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)O
InChIKey: XSTRKZMDUHFCKT-LFPOIMSVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesylation of v-Ki-Ras by bovine farnesyl transferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 936.23, ALogP -1.8, HBA 14, HBD 11, PSA 307.56, QED 0.04
Compound (SMILES): CC(C)=CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: USHLVOCVVSTOQO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.29, ALogP 2.77, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: VZXKFUZYRHTORS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 303.36, ALogP 3.33, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CCC(=O)O)cs2)cc1
InChIKey: YOFYASSLUASIEF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](CC(=O)O)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: IRBBMKUIRCTMHW-QGZVFWFLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 488.37, ALogP 5.49, HBA 4, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CC(=O)O)cs2)cc1
InChIKey: XNRQBLKIOQTKCL-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.62, ALogP 5.17, HBA 5, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CC(=O)O)s2)cc1
InChIKey: FIOJEIDTFLTZLC-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.62, ALogP 5.17, HBA 5, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCCC(=O)O)on2)cc1
InChIKey: MTTJAKXIRMNNOV-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.6, ALogP 5.48, HBA 5, HBD 4, PSA 133.56, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cccnc1
InChIKey: HFXICNGRABOTIL-NYJROKQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 424.51, ALogP 1.9, HBA 7, HBD 3, PSA 122.03, QED 0.62
Compound (SMILES): CC1(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCCn2c(CCC3CCNCC3)nnc21
InChIKey: SEJKHYQTPOZVIX-DQUNLGLBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.61, ALogP 1.76, HBA 8, HBD 4, PSA 147.47, QED 0.38
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1
InChIKey: UBJJRHHGGWEKRK-JLYSBYLFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 496.57, ALogP 1.66, HBA 8, HBD 4, PSA 147.47, QED 0.41
Compound (SMILES): COc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: NGPCGERQDPJHQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2nc(CCC(=O)O)cs2)cc1
InChIKey: YOFYASSLUASIEF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](CC(=O)O)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: IRBBMKUIRCTMHW-QGZVFWFLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.37, ALogP 5.49, HBA 4, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCCC(=O)O)on2)cc1
InChIKey: MTTJAKXIRMNNOV-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.6, ALogP 5.48, HBA 5, HBD 4, PSA 133.56, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Alpha4-beta1 integrin in Jurkat cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta-3 integrin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-JGLCYXNFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)(CCC(=O)O)C2)cc1
InChIKey: VCIHRPFJLVXZSU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.66, ALogP 4.96, HBA 6, HBD 5, PSA 166.42, QED 0.22
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)ccc1NC(=O)Nc1ccccc1C
InChIKey: USEDUTJSKDZBGX-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.6, ALogP 5.1, HBA 6, HBD 4, PSA 142.79, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(=O)O)on2)cc1
InChIKey: YVUDZGKPSPCYKB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)o2)cc1
InChIKey: RTTRCNDKNNRWCA-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM binding to Alpha4-beta1 integrin of human eosinophil cell
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.58, ALogP 5.09, HBA 5, HBD 4, PSA 133.56, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIKey: PVDGZHKJXXVONO-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.45, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
InChIKey: QEVFARCJUDGBHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: HEK cell adhesion mediated by alpha v beta 3 integrin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.45, ALogP 2.57, HBA 5, HBD 2, PSA 91.76, QED 0.68
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta40 production after 19 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1
Measurement: Ki > 1606 nM (pChEMBL 5.794000148773193)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta40 production after 19 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta40 production after 19 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta40 production after 19 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta40 production after 19 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity to GABA alpha-2-beta-2-gamma-2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: MLBHNPAXTLCWTO-VCXVHRGASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 668.86, ALogP 4.85, HBA 8, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-AFHBHXEDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: MLBHNPAXTLCWTO-VCXVHRGASA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 668.86, ALogP 4.85, HBA 8, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Binding affinity to Spodoptera frugiperda (fall armyworm) EcR
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Binding affinity to Nezara viridula EcR
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34