lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.32, ALogP 3.59, HBA 3, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: DXAJWOOLPAIVJG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: QTPHSDHUHXUYFE-KIYNQFGBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human AChE
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: GTMGQYXCPKUZAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: IGTBNUVMBDYPQG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat pituitary GnRH receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.67, ALogP 4.8, HBA 10, HBD 2, PSA 120.21, QED 0.31
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: KQMPRSZTUSSXND-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: Ki > 7800 nM (pChEMBL 5.107999801635742)
Descriptors: MW 356.38, ALogP 2.13, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.34, ALogP 2.58, HBA 6, HBD 2, PSA 110.29, QED 0.53
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: TP_TRANSPORTER: inhibition of BSP uptake in Xenopus laevis oocytes
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of EMK
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: CSDDCHPGQGWRLI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.5, ALogP 1.92, HBA 9, HBD 2, PSA 153.63, QED 0.62
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Selectivity interaction (Kinase panel (radiometric inhibition assay)) EUB0000651a SYK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): Fc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: DQRUGLBIIAFVGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: PBZKITRBPZIVFA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-NAHOBKRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human placental integrin alphaVbeta3 receptor
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@]23CCCN2C(=O)[C@@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-AVTCCNSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human placental integrin alphaVbeta3 receptor
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of adhesion of K562 cells expressing alphaVbeta3 integrin receptor to vitronectin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 4208 nM (pChEMBL 5.380000114440918)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-NAHOBKRNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@]23CCCN2C(=O)[C@@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-AVTCCNSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 binding
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaV-beta3 interaction with vitronectin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in HUVEC on vitronectin coated plate after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96NY9
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to integrin alphaVbeta3 in HDF pretreated for 20 mins followed by vitronectin addition measured after 40 mins by crystal violet staining based assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alphavbeta3 receptor in human WM115 cells assessed as inhibition of cell adhesion to vitronectin after 0.5 hr by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin after 1 hr by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta5 integrin (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to alpha5beta1 integrin (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 hrs by MTT assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta5 integrin receptor-mediated cell adhesion to vitronectin in human HT-29 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human recombinant integrin alphavbeta3 incubated for 1 hr by ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human recombinant integrin alpha5beta1 incubated for 1 hr by ELISA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)c1cc2cc(OCCN3CCCCC3)ccc2[nH]1
InChIKey: BRDQVEHZQIWFSM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.47, ALogP 4.88, HBA 3, HBD 2, PSA 61.12, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(Cl)cccc4[nH]3)cc2c1
InChIKey: JARCTNGBOAVXHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(Cl)ccc4[nH]3)cc2c1
InChIKey: MISKUTOJNDSZDB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
InChIKey: KIMDGYAOGPHBKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cccc(Cl)c4[nH]3)cc2c1
InChIKey: MPXKBDLMPUHSQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(Br)ccc4[nH]3)cc2c1
InChIKey: IKOZIAJRQVLANS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.22, ALogP 4.65, HBA 2, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: XSKBJPGCRXDUEV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 5.67, HBA 2, HBD 2, PSA 57.88, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(F)cccc4[nH]3)cc2c1
InChIKey: NQWPCNQKYBJRMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: LUNUZJNEQKNMPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(F)cc4[nH]3)cc2c1
InChIKey: FJBANOPOXKQFDJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc12
InChIKey: CJUIAVLIOOCWIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.31, ALogP 4.33, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)[nH]c2c1
InChIKey: XCPCFSFGYSRNGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 67.11, QED 0.37
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: NELMVDCGAWGQEN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.41, ALogP 5.6, HBA 2, HBD 2, PSA 57.88, QED 0.39
Compound (SMILES): COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBTSBWISHCYWLW-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.41, ALogP 4.7, HBA 6, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FAXJBTWLKBIVML-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.39, ALogP 4.64, HBA 6, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBJXGLINUURUNI-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.44, ALogP 5.16, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): COc1cnn(C(C)(C)C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: REHPALZXYSKONM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.4, ALogP 4.41, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(c2ccccc2)C(C)C)C(=O)O)cc1
InChIKey: HWPBTGQAYMMWRL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.53
Compound (SMILES): CCCN(C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1
InChIKey: ZXQSUUGXCWMVCZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.5
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)C)C(=O)O)cc1
InChIKey: FEAQONONFDZQLY-ZDUSSCGKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.4, ALogP 0.72, HBA 6, HBD 2, PSA 113.76, QED 0.77
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: BVCWBPBHALGRTA-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.34, ALogP 2.64, HBA 7, HBD 3, PSA 130.75, QED 0.41