lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2c receptor
Measurement: Ki = 9637 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[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
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: HLCPJLIYGNWTAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Saccharomyces cerevisiae MMY23 using fluorescein di-beta-D-glucopyranoside as substrate after 24 hrs by fluorescence-based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.78, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO membrane assessed as inhibition of SNC80-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
InChIKey: LLZGBQVJBUASJT-LRXVAGHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO membrane assessed as inhibition of U50488-induced [35S]GTP-gamma-S binding
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.55, ALogP 3.51, HBA 5, HBD 2, PSA 62.38, QED 0.84
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIKey: FVKYONNSLLCHIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.59, ALogP 7.04, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: MFLGRDLZNMSORM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.01, ALogP 7.39, HBA 3, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc1
InChIKey: ICISPHGVMHWYTI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.35, ALogP 0.53, HBA 6, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CCCCC(NOCc1ccccc1)C(=O)NO
InChIKey: MTXWGHZYBWXADO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by fluorometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.31, ALogP 1.77, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor in rat brain membrane
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor in rat brain membrane
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[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
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO membrane assessed as inhibition of U50488-induced [35S]GTP-gamma-S binding
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4986 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKUVZSKOMPUWSJ-LSCFUAHRSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.37, ALogP -0.54, HBA 11, HBD 6, PSA 166.01, QED 0.31
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: OKDFDEMTBGQHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 2, PSA 84.34, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: RACKESAPXGJXEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.45, ALogP 3.42, HBA 5, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCc2ccc3c(n2)NCCC3)cc1
InChIKey: ZLQCBMOQODJIPC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 3.99, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: ALPCCUVICZDBAU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC1(C)[C@H](c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)[C@@H]1CC(=O)O
InChIKey: FPSTULSQRYACMJ-PZJWPPBQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): O=C(O)CC1(c2ccccc2)CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: NBJXZASLJVKFNT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.53, ALogP 4.96, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): CC1(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)CC1CC(=O)O
InChIKey: QWFBDKQUFNWYSN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.46, ALogP 3.81, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): COc1cc2c(c(Br)c1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: FTUCKVYWXINSAK-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 485.17, ALogP 4.39, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: OKDFDEMTBGQHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 2, PSA 84.34, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: RACKESAPXGJXEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.45, ALogP 3.42, HBA 5, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: ALPCCUVICZDBAU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): CC(C)(O)CC[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
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Binding affinity to Spodoptera frugiperda (fall armyworm) EcR
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: JABUVDMKOLFKGM-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.42, ALogP 3.01, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78