lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: CMCWMODUNMLBRJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.42, ALogP 2.85, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): COc1c(Cl)cc(C2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: XMRQBELUXDSFET-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.31, ALogP 4.8, HBA 5, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): COc1ccc(CN2C3CCC2CC3)cc1OC
InChIKey: MFKYGKXYJBKSQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): C1CCC(CN2C3CCC2CC3)CC1
InChIKey: JVHYCBRRZUMPEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 muscarinic receptor
Measurement: Ki = 4738 nM (pChEMBL 5.320000171661377)
Descriptors: MW 193.33, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha2B adrenergic receptor
Measurement: Ki = 4241 nM (pChEMBL 5.369999885559082)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc(CCN2C3CCC2CC3)cc1
InChIKey: JJTSIVODPMDGBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of H3 receptor
Measurement: Ki = 7769 nM (pChEMBL 5.110000133514404)
Descriptors: MW 201.31, ALogP 2.86, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C1CCC(CN2CCCC2)CC1
InChIKey: ADGIWWYGVBZYMC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 167.3, ALogP 2.66, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Fc1cccc(CCN2CCCC2)c1
InChIKey: PXBKRGXXBYALIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.26, ALogP 2.46, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Fc1cccc(CCCN2CCCC2)c1
InChIKey: VBKWQJLSFFFYLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 4361 nM (pChEMBL 5.360000133514404)
Descriptors: MW 207.29, ALogP 2.85, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CVPCODUSMQMWGW-JPBHZNRMSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 3978.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MRAHLSODDWUQHW-VCHJCTKQSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3822.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HFIFXIGKSQVTPB-BHSNQUQDSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 3553.14
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: GPIBZONCMPLCMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: SAOPWECJKRPNMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: KSXSOEGTPRCMSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.95, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: TYMRXESQMJNRFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.38, ALogP 3.55, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: IKDAEWKBUQVMQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: OEWNQGXQPWIWBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HCRHKHNIDPJLBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 567.9, ALogP 6.47, HBA 4, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1
InChIKey: PXLVREINRJDXEF-DEOSSOPVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.54, ALogP 4.19, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIKey: TWZMXULIICKEJC-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.54, ALogP 3.79, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIKey: CJYMQDSGVRJJGX-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.56, ALogP 4.1, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIKey: WORXKOOYMZPIGP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(=O)O)cc2)n1
InChIKey: DEASIAFXABQVBE-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 459.95, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIKey: SXOHFYRRZAGKRM-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.48, ALogP 2.78, HBA 7, HBD 3, PSA 126.58, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIKey: CDROWTZQLMBXDQ-IVXJCAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 439.56, ALogP 3.68, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIKey: XOCIVSKNARLKGI-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.56, ALogP 3.83, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ACAKBZZHDIANCL-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: JDUHGNNEPMBJAM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 832.98, ALogP 9.32, HBA 9, HBD 1, PSA 136.9, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZMFGHKJAPHRRCA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 790.94, ALogP 8.64, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: VLCLFVRSRJNFQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: QOUADNPHSDBWJF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(CO)nn1-c1ccccc1
InChIKey: UIOTZORIYDPUIO-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 728.87, ALogP 6.21, HBA 8, HBD 3, PSA 141.83, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: GHXNXYHORDOYDQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 859.83, ALogP 9.94, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1304.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
InChIKey: LFQDNOCWRVJOFJ-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1018.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: MVEIALIQEDSFAK-QXUSSCGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: FSIMYSAKEXUAHH-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
InChIKey: RMSWGJUPLHHSPI-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MJVSDWUKXXUPBE-FSEITFBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: VCTWEJIUVCJXEY-CPCREDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: RTMKKGXDPBYWCA-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(/N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MBILICODPJKFNE-DYRRNQNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1326.58
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for inhibition of rhesus monkey plasma renin.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by Glo sensor assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 4/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30279
Assay: Inhibition of GST-tagged human CDK4/Cyclin D2 expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: KYQWUSPCGJSMEW-BSCUABTQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: DATHVROBTIWOLM-BSCUABTQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: XTOJJRAEMAXVNP-DPRLHGBZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VVLNSAXNRFWPBR-DTBXOUEHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1527.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZBSVTQAQZKUXMC-PQVMZIPSSA-A
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon-based solution affinity assay
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 2400.13
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+]
InChIKey: YFBASYVPHDAEPI-NACWSHMVSA-M
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory activity against Selectin L expressed in endothelial cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 989.31, ALogP 5.1, HBA 17, HBD 9, PSA 280.82, QED 0.03
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: QOKZXZWETXRJDT-DCKJRGLZSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 610.65, ALogP -2.39, HBA 14, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: AYMVUOQELHPZJV-LXWOLXCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PKDSRGCOZODOGW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.64, ALogP 3.97, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncco4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PMTMOPMSHQVPAW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 557.57, ALogP 3.51, HBA 7, HBD 3, PSA 120.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: QBBSBGDJPPSSKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIKey: JRIQEYXFGMOIRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.44, ALogP 4.05, HBA 5, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIKey: LYESCJLRRXBLPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 837.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.37, ALogP 2.35, HBA 5, HBD 2, PSA 90.46, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: LMGUBGLYTIBZRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 498.59, ALogP 3.8, HBA 7, HBD 2, PSA 96.94, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: NOVRNVMLNCWCAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: UCJOIOBLGZJVCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: FDEKMPDQEHGRKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: ZZGGOXMEIWLVTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 512.62, ALogP 4.11, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
InChIKey: NTELLZOPFKQQHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.58, ALogP 3.94, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RXRZLNAQLIRKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AMFPVVQTYDTMMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 554.66, ALogP 4.34, HBA 8, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: QSMLEYYCYZLPGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 590.69, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: CAAQIXNRUIJYOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 640.75, ALogP 6.54, HBA 8, HBD 2, PSA 106.17, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LUIPBUGZNLTUHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 666.79, ALogP 7.05, HBA 8, HBD 2, PSA 106.17, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(Oc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AIYPEEWHMFSHOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 682.79, ALogP 7.18, HBA 9, HBD 2, PSA 115.4, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(OCc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXIOWWFZWFQOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 696.81, ALogP 6.96, HBA 9, HBD 2, PSA 115.4, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIKey: AAFHSECTTHOVFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.27, HBA 8, HBD 2, PSA 103.09, QED 0.54
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: XJTLIUXAOFUPSH-UKTHLTGXSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO measuring H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.35, ALogP 2.55, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO measuring H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 26130 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-SWEABUAFSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO measuring H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-MPMPPSQCSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO measuring H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 74070 nM (pChEMBL 4.130000114440918)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CMYRRCQABXNUHE-LNFMTQTQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 594.68, ALogP 4.79, HBA 7, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: ZJHJRHOLIVTDGJ-JYUFKMNQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CELIKIDZYOXJMB-QRQMUESOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44