lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK293T cells co-expressing NlucN-mGs/gpH2R-NlucC by mini-G protein recruitment assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha-2A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneous beating guinea pig right atrium assessed as increase in heart beat
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: GTVRRTHRXCLDRW-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 27.31 nM (pChEMBL 7.559999942779541)
Descriptors: MW 435.48, ALogP 3.42, HBA 6, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): Cc1c[nH]nc1Nc1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: BRMJZZRRPXMLCT-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.49, ALogP 1.51, HBA 8, HBD 2, PSA 113.1, QED 0.79
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DJAWLVNDAOBUCK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 492.58, ALogP 5.41, HBA 6, HBD 2, PSA 91.58, QED 0.17
Compound (SMILES): Brc1cc2nc(N3CCNCC3)n(C3CCOCC3)c2cc1Br
InChIKey: AMSVHEMBEJKTMJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.17, ALogP 3.32, HBA 5, HBD 1, PSA 42.32, QED 0.77
Compound (SMILES): Brc1cc2c(nc(N3CCNCC3)n2C2CCOCC2)c(C2CC2)c1Br
InChIKey: XVTLPGFFCSGPKT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.24, ALogP 4.2, HBA 5, HBD 1, PSA 42.32, QED 0.71
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: VHVRADZDOZYJAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 811.34, ALogP 6.4, HBA 10, HBD 3, PSA 169.33, QED 0.12
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN3C[C@H](O)C[C@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: HDXVTQPYHIYCNV-JOMNFKBKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 562.62, ALogP 5.35, HBA 7, HBD 2, PSA 120.09, QED 0.21
Compound (SMILES): CC(=O)NCCNCc1ccc(OC(=O)c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: IBEBYEWCCJZZCR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 505.89 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.63, ALogP 5.56, HBA 6, HBD 2, PSA 100.45, QED 0.15
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: DTKIIKPCAOTXQU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 561.65, ALogP 3.89, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): O=C(CN1Cc2ccccc2NC1=O)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: BOLCHRQADKZAEY-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.85, ALogP 1.69, HBA 4, HBD 4, PSA 127.84, QED 0.53
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCC(O)CC1
InChIKey: GEINITGFRDZVCL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WMPJJMCPZBIVFP-QVAPSGOISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.535 nM (pChEMBL 8.8100004196167)
Descriptors: MW 3942.38
Compound (SMILES): O=C1CCC(N2Cc3c(CNC(=O)c4ccc(F)cc4)cccc3C2=O)C(=O)N1
InChIKey: QYERRCYEYNDQFV-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): OCCN1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)CC1
InChIKey: ZHXAYCNHSHNBBO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.23, ALogP 3.96, HBA 6, HBD 1, PSA 53.76, QED 0.63
Compound (SMILES): CCN(CC)CCCOc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)c1
InChIKey: TVYIFLCEPJUYJY-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 723.65, ALogP 7, HBA 10, HBD 3, PSA 139.41, QED 0.08
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CNCCO
InChIKey: IAFVCWLRDUZJFZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 271.34 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.6, ALogP 5.72, HBA 6, HBD 2, PSA 91.58, QED 0.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QSLZOQDWLLQVJT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 837.38, ALogP 6.88, HBA 10, HBD 2, PSA 160.54, QED 0.13
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@@H](CO)C(=O)O
InChIKey: AJKKZFWOKSTCPX-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 64.33 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.61, ALogP 5.18, HBA 7, HBD 3, PSA 128.88, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1cnn2S(C)(=O)=O
InChIKey: XRHJGQDNJQEZCK-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: UZHXDDLNINBZMH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 717.73, ALogP 6.35, HBA 6, HBD 1, PSA 96.18, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Cc2cc[nH]n2)n1
InChIKey: RHGXUTKVXGAWFR-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 377.47, ALogP 1.05, HBA 7, HBD 1, PSA 101.07, QED 0.83
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: YKBVSHBBFUNEQL-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 24.02 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.58, ALogP 4.87, HBA 7, HBD 3, PSA 128.88, QED 0.18
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@H](C)O
InChIKey: VWKPODSFIQAREM-YKIHEFEISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.061 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3986.42
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ccncc32)C(=O)O)c1F
InChIKey: FSJCFVNPVGEGOY-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl
InChIKey: POSPLUDREYFAQC-PBHICJAKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.27, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: USKCYQMJJXHSPP-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 751.66, ALogP 6.12, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Clc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: ZUVCGIHLGPZJCR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.62, ALogP 3.98, HBA 5, HBD 1, PSA 42.32, QED 0.66
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccccc1
InChIKey: IPUXYLQRBMLRTG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 839.35, ALogP 6.08, HBA 10, HBD 4, PSA 195.19, QED 0.09
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCCC1C(=O)NCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: SOMNDHYVFUXZDO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 704.79, ALogP 3.38, HBA 10, HBD 4, PSA 184.29, QED 0.13
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2CCCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: HDEFPSLBSGSNJP-IWPPFLRJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.54, ALogP 3.49, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)(CO)CO
InChIKey: NEUKRMRRBGGIPY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.52, ALogP 2.99, HBA 6, HBD 4, PSA 99.02, QED 0.3
Compound (SMILES): Brc1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ZMFBLJJBZOWLHV-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 428.36, ALogP 4.77, HBA 5, HBD 3, PSA 65.63, QED 0.44
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccncc1)NC2(C)C
InChIKey: NNXCDAVWZBPVSU-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)N3CCCC3)cc2)CC1.[I-]
InChIKey: SGBUWBODAIMRCS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.47, ALogP 2.6, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
InChIKey: RHPNSCBSKKTHPG-UHADKVPGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction expressed in HEK293 cells by HTRF method
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1887.24
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc3ccccc3n1)NC2(C)C
InChIKey: SOKITGOTJCBZJL-GPMSIDNRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1CCC(N2Cc3c(CNC(=O)c4ccc(F)cc4)cccc3C2=O)C(=O)N1
InChIKey: QYERRCYEYNDQFV-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3ccccn3)cc2)CC1.[I-]
InChIKey: VLGZKFJJRFONEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.46, ALogP 3.01, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: USKCYQMJJXHSPP-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 751.66, ALogP 6.12, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 mediated cellular adhesion expressed in CHO-B2 cell incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccncc1)NC2(C)C
InChIKey: NNXCDAVWZBPVSU-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc3ccccc3n1)NC2(C)C
InChIKey: SOKITGOTJCBZJL-GPMSIDNRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CCCNNC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: ULYVQURTWGHWFS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 344.46, ALogP 2.71, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: AAJJDOFESDDARD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: OEBYRDHGFUDTDM-LFIBNONCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.6, ALogP 3.83, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Integrin alpha4beta1 mediated cellular adhesion in human Jurkat cells incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of Integrin alpha5beta1 mediated cellular adhesion in human HCT-116 cells incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-8/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53708
Assay: Inhibition of recombinant human Integrin alpha8beta1 mediated cellular adhesion expressed in HEK cells incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 mediated cellular adhesion expressed in HEK cells incubated for 24 hrs in presence of Ca2+ and Mg2+ by real-time cell analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QSLZOQDWLLQVJT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of protein-protein interaction of PD-1 (unknown origin) overexpressed in human Jurkat cells overexpressing NFAT/PD-L1 (unknown origin) overexpressed in CHO cells overexpressing TCR ligand preincubated with CHO cells for 0.5 hrs followed by Jurkat cells addition incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 837.38, ALogP 6.88, HBA 10, HBD 2, PSA 160.54, QED 0.13
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human Integrin alphaVbeta1 expressed in CHO-B2 cell cocultured with TGF-beta expressing Mv1Lu cells assessed as inhibition of integrin alphaVbeta1 mediated TGF-beta transactivation by luciferase assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of human Integrin alphaVbeta6 expressed in SW480 cells cocultured with TGF-beta expressing Mv1Lu cells assessed as inhibition of integrin alphaVbeta6 mediated TGF-beta transactivation by luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta8 in human SNB-19 cells cocultured with TGF-beta expressing Mv1Lu cells assessed as inhibition of integrin alphaVbeta8 mediated TGF-beta transactivation by luciferase assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl
InChIKey: POSPLUDREYFAQC-PBHICJAKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.27, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Brc1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ZMFBLJJBZOWLHV-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 428.36, ALogP 4.77, HBA 5, HBD 3, PSA 65.63, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1)C1CC1
InChIKey: WXLDRYNTEQUKFN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.44, ALogP 4.15, HBA 9, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: TWMUCEFSQRKSOZ-WKSNTLBMSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 815.21, ALogP 9.29, HBA 10, HBD 3, PSA 157.33, QED 0.03
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4ccccc4)ncnc32)C[C@@H]1O
InChIKey: FRVKNLCUOXIYII-ZNMIVQPWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.49, ALogP 0.41, HBA 10, HBD 3, PSA 158.14, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)O[C@@H]6CCOC6)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: LXRMIEAQCVCXPB-HRYLBOCVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 628.71, ALogP 1.57, HBA 13, HBD 3, PSA 196.91, QED 0.34
Compound (SMILES): CNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DZYVUIHJCIKWEG-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1004.29
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: LHIDSOATPXDEQK-WTVRQNNWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1224.55
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GLUMMCOCXKEXSG-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1191.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DHFYYEXCPZRBPY-HAYJATOASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1224.55
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC(=O)N(C)C1)C2
InChIKey: CEPWICKCWXPROW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.5, ALogP 2.05, HBA 7, HBD 0, PSA 93.45, QED 0.57
Compound (SMILES): COC(=O)CCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DFBSLIFNTRUBJA-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 949.16, ALogP 5.71, HBA 8, HBD 4, PSA 183.32, QED 0.06
Compound (SMILES): N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIKey: CMCXNERVQPNUJQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 626.07, ALogP 4.8, HBA 11, HBD 3, PSA 151.87, QED 0.19
Compound (SMILES): Cc1cc(OCCCS(=O)(=O)N2CC(C(=O)O)Cc3ccccc32)cc(C)c1Cl
InChIKey: DCTOTXILCQTUAQ-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.95, ALogP 3.82, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: YZMSPABNYFHEHD-LIRRHRJNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 499.36, ALogP 3.63, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1
InChIKey: HGUSMXUDDLWABL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 377.47, ALogP 2.19, HBA 6, HBD 1, PSA 90.29, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: MUXCEOPKLKSQPM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 4.21, HBA 9, HBD 1, PSA 101.94, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIKey: NQRWHNMIXKRPES-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.45 nM (pChEMBL 7.760000228881836)
Descriptors: MW 542.57, ALogP 4, HBA 10, HBD 2, PSA 141.15, QED 0.39
Compound (SMILES): O=C(NCCCCCCCCCCCCS)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GLNAJCROLGVTFB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 993.33, ALogP 8.03, HBA 7, HBD 5, PSA 157.02, QED 0.04
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.58, ALogP 3.58, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): CC[C@@H](C(F)F)N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ADDSJCNLRVHXQK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.49, ALogP 1.73, HBA 6, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): Clc1cc(Cl)cc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)c1
InChIKey: MDMLVMFASJMYSJ-CENXUZMRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.76, ALogP 6.86, HBA 3, HBD 1, PSA 37.81, QED 0.47