lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: GCTZZMBHJPBNMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.51, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-OZVVPTBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
InChIKey: BMQHLQSJYWHFHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1cccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1
InChIKey: IYYOXVFZICYJPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIKey: DCFQDPBZWWAPCG-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 530.56, ALogP 4.05, HBA 6, HBD 4, PSA 154.39, QED 0.22
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: XLIPASJDQJMNCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.46, ALogP 2.83, HBA 6, HBD 1, PSA 69.26, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CO
InChIKey: VPNMCINSWMVXMW-SJORKVTESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 356.42, ALogP 1.19, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC(=O)NC
InChIKey: REYFWEMFRDJKFD-HZMBPMFUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.53, ALogP 0.74, HBA 6, HBD 4, PSA 139.95, QED 0.21
Compound (SMILES): CNC(=O)COC(=O)[C@@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: JQWQBQVRWCIINQ-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.5, ALogP 0.35, HBA 6, HBD 4, PSA 139.95, QED 0.22
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F
InChIKey: CKXSVQMWAXGFRT-JCGIZDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by SEAP reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.37, ALogP 3.51, HBA 5, HBD 0, PSA 93.95, QED 0.49
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(C(=O)O)cc1F
InChIKey: IWQIIBKBBPPPCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 2589 nM (pChEMBL 5.590000152587891)
Descriptors: MW 490.25, ALogP 4.66, HBA 6, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12
InChIKey: XGXLWIVNSOFBSU-WQTXXOFMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.43, ALogP 3.64, HBA 5, HBD 0, PSA 93.95, QED 0.55
Compound (SMILES): CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-KULMNKMISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 3 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1
InChIKey: KTUKTIFKDJOEIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CNC(=O)COC(=O)[C@H](CC(C)C)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DUGZDTXPMNFUOR-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.53, ALogP 0.74, HBA 6, HBD 4, PSA 139.95, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: KKXGQUOGYDUWOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity for human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.63, ALogP 7.03, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: LWFGKMLICQWLKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: XLIQVPZXRKMXIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity for human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1C1CC1
InChIKey: CTCKXCOHXZAARD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 242.24, ALogP 1.4, HBA 7, HBD 1, PSA 95.65, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(N/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: AMKQMFMNAUKYAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.58, ALogP 3.76, HBA 4, HBD 4, PSA 82.59, QED 0.25
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 596.43, ALogP 6.73, HBA 7, HBD 1, PSA 97.13, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1
InChIKey: BYXZFAIHAQVBAH-XYOKQWHBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: In vitro inhibition of A disintegrin and metalloprotease domain 10 (ADAM10)
Measurement: IC50 > 10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 393.19, ALogP 2.01, HBA 4, HBD 3, PSA 108.64, QED 0.65
Compound (SMILES): CC(C)C(NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O
InChIKey: IGLVFZBSZQBERJ-SFQUDFHCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: In vitro inhibition of A disintegrin and metalloprotease domain 10 (ADAM10)
Measurement: IC50 > 10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 384.41, ALogP 2.82, HBA 3, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cc(Cl)cc(Cl)c1
InChIKey: KNMAQJJONKQGFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.3, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CCC1=NN2C/C(=C/c3ccc(OCCOc4c(C)cccc4C)c(OC)c3)C(=O)N=C2S1
InChIKey: PCGLZMCNUHTWSN-UYRXBGFRSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.58, ALogP 4.82, HBA 7, HBD 0, PSA 72.72, QED 0.41
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1C
InChIKey: LYSNALHFMZZUFA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.51, ALogP 4.42, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccccc21
InChIKey: HCRQPXYLXXLKPT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1-c1ccccc1
InChIKey: JYSFZHAAVUOTPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.28, ALogP 2.05, HBA 7, HBD 1, PSA 95.65, QED 0.6
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibitory concentration against selected kinase ROCK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-AEGPPILISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)N2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: IDXBBCAFQDQEPO-YESZJQIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 392.37, ALogP 2.03, HBA 5, HBD 0, PSA 104.07, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3cc(F)ccc3C(F)(F)F)c(OC)c2)s1
InChIKey: WOVGPIQBIVGZJW-RIYZIHGNSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.48, ALogP 5.39, HBA 7, HBD 1, PSA 97.13, QED 0.25
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCC=C1C(=O)CCCc1ccccc1
InChIKey: CQOGRJBEZFMVTP-PKOBYXMFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 336.43, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.8
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1Cl
InChIKey: BVCRBYAZJKJYDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 407.35, ALogP 5.41, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: DGJZQKKOYYDIGL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.43, ALogP 5.99, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): CNC(=O)COC(=O)[C@H](Cc1ccccc1)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XWVDCIAEIKEQHI-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 0.93, HBA 6, HBD 4, PSA 139.95, QED 0.2
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3cccs3)CCCCC2)CC1
InChIKey: XQPGJXQZZJHBDT-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to human MC1R at 10 um concentration stably expressed in HEK293 cells 
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 580.63, ALogP 4.07, HBA 6, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: XYBMWWPPGGZQQF-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.49, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-YUELXQCFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CNC(=O)COC(=O)[C@H](CC(N)=O)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZDUQAOBGFYJNTD-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP -1.44, HBA 7, HBD 5, PSA 183.04, QED 0.15
Compound (SMILES): Cc1ccc(CCCNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: GLMVITGGTHLLRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 4656 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.5, ALogP 3.11, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C1[C@H]2[C@H]3CC[C@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UFRUVBUFURRQGP-LYOVBCGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.34, ALogP 3.07, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)cc1
InChIKey: ZUUDQJNRQBHZTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity for human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.55, ALogP 6.04, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-KKUMJFAQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: IVDPZBGEPKPWGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2Br)c2ccccc21
InChIKey: CGQRVOHECAULLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.32, ALogP 6.02, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21
InChIKey: QZDQYAWTHQIABF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): CNCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FHJXPRTVVWNFEW-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.34, ALogP 4.97, HBA 6, HBD 1, PSA 84.3, QED 0.38
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(Br)n21
InChIKey: RPDQFVCWMZSDOT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC1(Cc2ccccc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIKey: MTCSXDMZKVZCAO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.29, ALogP 6.17, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(I)cn21
InChIKey: KLBIIKRAGBFNBO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-HXUWFJFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): COCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: MLYREBCRTPGARB-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.32, ALogP 5.4, HBA 6, HBD 0, PSA 81.5, QED 0.33
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41
Compound (SMILES): CC(=O)c1cn2c(n1)N(c1cc(Cl)cc(Cl)c1)C(=O)C2(C)Cc1ccc(Br)cc1
InChIKey: DJQGGYSADGHGCM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): COc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: HHDURAOHKSUNTC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.18, ALogP 5.6, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CC(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: SVCPLCNUNAMBAM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCO)n21
InChIKey: RGCAVHSBAFLEJX-OAQYLSRUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.27, ALogP 4.35, HBA 6, HBD 1, PSA 92.5, QED 0.49
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-LJQANCHMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(Br)cn21
InChIKey: LXBNAFUQTGPRDK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCN)n21
InChIKey: APECBVUSSLUJRS-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.31, ALogP 4.71, HBA 6, HBD 1, PSA 98.29, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCCC3)n21
InChIKey: VTZOJHBFLMFAIP-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.35, ALogP 5.76, HBA 5, HBD 0, PSA 75.51, QED 0.37
Compound (SMILES): C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(I)n21
InChIKey: IVETWPTYQWRCOV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21
InChIKey: MYIHWAVPLWUTSA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.32, ALogP 4.61, HBA 6, HBD 0, PSA 84.74, QED 0.43
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21
InChIKey: YPXGDBHQKAJSNY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.14, ALogP 4.98, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(C#N)cn21
InChIKey: VULGNLPSROSBRU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): Cc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: JCZHZSQAEMZHAT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.18, ALogP 5.9, HBA 3, HBD 0, PSA 38.13, QED 0.48
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21
InChIKey: MXCAAVRZKWSUKO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC(O)C3)n21
InChIKey: CEPHCBHONKERLG-PIFIWZBESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21
InChIKey: AYCHCVUKHOSWTG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.13, ALogP 4.38, HBA 5, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCCO)n21
InChIKey: OISQKZHMDXVZKJ-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 587.32, ALogP 5.13, HBA 6, HBD 1, PSA 92.5, QED 0.37
Compound (SMILES): CC(=O)OCCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: IJHCQZSIRPACKX-RUZDIDTESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.36, ALogP 5.71, HBA 7, HBD 0, PSA 98.57, QED 0.22
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1Cl
InChIKey: VBICEVQOHHQRLY-UHFFFAOYSA-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 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant for human Lymphocyte function-associated antigen-1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21
InChIKey: QZDQYAWTHQIABF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): CNCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FHJXPRTVVWNFEW-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.34, ALogP 4.97, HBA 6, HBD 1, PSA 84.3, QED 0.38
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(Br)n21
InChIKey: RPDQFVCWMZSDOT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC1(Cc2ccccc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIKey: MTCSXDMZKVZCAO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.29, ALogP 6.17, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(I)cn21
InChIKey: KLBIIKRAGBFNBO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIKey: UODMRUIEPLWYGA-HXUWFJFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.24, ALogP 4.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): COCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: MLYREBCRTPGARB-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.32, ALogP 5.4, HBA 6, HBD 0, PSA 81.5, QED 0.33
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41
Compound (SMILES): CC(=O)c1cn2c(n1)N(c1cc(Cl)cc(Cl)c1)C(=O)C2(C)Cc1ccc(Br)cc1
InChIKey: DJQGGYSADGHGCM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): COc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: HHDURAOHKSUNTC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.18, ALogP 5.6, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CC(=O)c1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: SVCPLCNUNAMBAM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.19, ALogP 5.79, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCO)n21
InChIKey: RGCAVHSBAFLEJX-OAQYLSRUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.27, ALogP 4.35, HBA 6, HBD 1, PSA 92.5, QED 0.49
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-LJQANCHMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(Br)cn21
InChIKey: LXBNAFUQTGPRDK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.05, ALogP 6.35, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25