lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(N)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZVDYFBUMPGZWSK-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): Cn1cc(-c2nc(N)ncc2I)c2ccccc21
InChIKey: UBGVTDYQKHFKNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.16, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)c1
InChIKey: PBXJKVHTYJCPRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.89, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: HOBVNLOUQLAQOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 1.67, HBA 6, HBD 2, PSA 106.54, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2[nH]nc(NC(C)=O)c2cc1C#N
InChIKey: KMBXPOZIEPKWDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.24, ALogP 0.75, HBA 5, HBD 3, PSA 123.56, QED 0.73
Compound (SMILES): CC(=O)n1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: RUPRILMYPVYLFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 1.79, HBA 7, HBD 2, PSA 123.61, QED 0.7
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)c(-c3ccccc3)c12
InChIKey: GGEMRXAHDNGWQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.05, HBA 6, HBD 2, PSA 109.62, QED 0.75
Compound (SMILES): N#Cc1c(Cl)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: PFSSRQBNZXJKGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.69, ALogP 2.73, HBA 4, HBD 2, PSA 91.38, QED 0.66
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incubated for 2 hrs
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): C[C@H](N)CC(=O)NCC(=O)O
InChIKey: VDAAZNDUFIYGCV-BYPYZUCNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): COc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: DNXNMGVXLHOICO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): c1ccc2c(c1)ccn2CCCCn1ccc2ccccc21
InChIKey: IYTCVCIPYHQQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.39, ALogP 5.08, HBA 2, HBD 0, PSA 9.86, QED 0.45
Compound (SMILES): Fc1ccc2c(ccn2CCc2c[nH]c3ccc(F)cc23)c1
InChIKey: IATLPOGHDMIAKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.32, ALogP 4.64, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): c1ccc2c(c1)ccn2CCCn1ccc2ccccc21
InChIKey: UPXANNOEORKJCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 274.37, ALogP 4.69, HBA 2, HBD 0, PSA 9.86, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](N)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: LLXKGEZATBEMEI-UQKRIMTDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.48, ALogP 1.05, HBA 5, HBD 4, PSA 125.3, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: WVLFDKVQERNIRE-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 483.55, ALogP 1.08, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: GKVRFPIMLJRSQS-XFULWGLBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 0.77, HBA 6, HBD 5, PSA 148.61, QED 0.3
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: HLUHXCZKDUTMMH-PFEQFJNWSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 429.5, ALogP 0.77, HBA 7, HBD 4, PSA 137.65, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: KEXYRVDTHREUPE-XFULWGLBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.53, ALogP 1.16, HBA 7, HBD 4, PSA 137.65, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: LJBFHNYCONZNGW-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 581.68, ALogP 1.91, HBA 7, HBD 5, PSA 182.75, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CC(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: OPNCNBHSHDQINM-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 595.7, ALogP 1.84, HBA 7, HBD 5, PSA 182.75, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: HIEIHBZXVDIKKC-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 595.7, ALogP 1.84, HBA 7, HBD 5, PSA 182.75, QED 0.16
Compound (SMILES): N#Cc1c(N)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: CLVVBNMTYMKNAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 250.26, ALogP 1.66, HBA 5, HBD 3, PSA 117.4, QED 0.61
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: WVLFDKVQERNIRE-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 483.55, ALogP 1.08, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): Nc1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: CPJHSQQFFZFVLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 4.77, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): NCCCC(=O)NCC(=O)O
InChIKey: FDEOGFDSMRBYGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 160.17, ALogP -1.07, HBA 3, HBD 3, PSA 92.42, QED 0.48
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): CN1CCCN(C(=O)Oc2ccc(Br)cc2)CC1
InChIKey: DOTIKDYEWUQJPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 2.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1cccc(F)c1)N1CCN2CCC1CC2
InChIKey: IKNIMCPSNFXNTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: FQGBVHSJVWGAGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C(C(=O)N1CCc2cc(Cl)ccc21)c1c[nH]c2ccccc12
InChIKey: LPRZLQMWJZSTDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 324.77, ALogP 3.59, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1
InChIKey: BFNVIBSDWJUQHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.33, ALogP 4.5, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): Fc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1
InChIKey: WPQTXCPKAHCBMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 278.33, ALogP 4.5, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): N#Cc1cc2c(N)n(-c3ccccc3)nc2nc1N
InChIKey: HEXGNVUHMXBJMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.26, ALogP 1.46, HBA 6, HBD 2, PSA 106.54, QED 0.68
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: AFZKXALTXCNQAZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 441.32, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCN(CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1)C(C)=O
InChIKey: ZPDSBOKGPBKXNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.42, ALogP 5.29, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Partial agonist activity at recombinant wild-type human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Partial agonist activity at recombinant wild-type human GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Partial agonist activity at recombinant wild-type human GluN1/2C expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Partial agonist activity at recombinant wild-type human GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(O)cc1
InChIKey: WVCQUFRZHIVYGM-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H](S)-5-chloro-N-(3-ethyl-1-hydroxypentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells after 1 hr
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.02, ALogP 4.81, HBA 6, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of rapamycin-sensitive mTORC1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of recombinant mTORC2 (unknown origin) expressed in Escherichia coli after 15 mins in presence of gamma-[32]P-ATP by high-throughput screening assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kbeta (1 to 1070 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 11.98 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of rapamycin-sensitive mTORC1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTORC2 (unknown origin) expressed in Escherichia coli after 15 mins in presence of gamma-[32]P-ATP by high-throughput screening assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of recombinant mTORC2 (unknown origin) expressed in Escherichia coli after 15 mins in presence of gamma-[32]P-ATP by high-throughput screening assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2D receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed as change in intracellular calcium levels by FLIPR assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed as change in intracellular calcium levels by FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: QJFCUEMVPBWIIV-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.05, ALogP 5.28, HBA 5, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: SZUPCMMPLNGIGG-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 586.04, ALogP 5.42, HBA 5, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MXFLBCGBMGMYBP-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GMEYAIPDFNOWDL-JBACZVJFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 570.06, ALogP 5.42, HBA 5, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WFPADHIOZIIZCY-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1n[nH]c2ccccc12
InChIKey: HYPUUYZONBUKFE-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 575.01, ALogP 4.75, HBA 5, HBD 3, PSA 124.62, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: XYENEAVCOBNBAZ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 586.06, ALogP 4.39, HBA 6, HBD 3, PSA 121.1, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: QWLIDAAMKGNHJJ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 602.52, ALogP 4.9, HBA 6, HBD 3, PSA 121.1, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1
InChIKey: KZRXFKDSVZHBFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 600.09, ALogP 5.04, HBA 6, HBD 2, PSA 110.1, QED 0.36
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
InChIKey: UPEGZTKVOGNGIP-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 616.54, ALogP 5.56, HBA 6, HBD 2, PSA 110.1, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GDBWFGSKUBMGMA-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 604.51, ALogP 5.88, HBA 5, HBD 2, PSA 100.87, QED 0.33
Compound (SMILES): Cc1c(F)cccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: RICKOZMMZWPCGZ-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: SJVXVMPPDIOWAX-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: NBQFGHPQPWAYSW-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: KAWJVPYAZROJRU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 570.06, ALogP 5.23, HBA 5, HBD 2, PSA 100.87, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: AUVYSROPCXNISQ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.05, ALogP 5.36, HBA 5, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: WZBMGAQQSMSQNS-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 584.09, ALogP 5.71, HBA 5, HBD 2, PSA 100.87, QED 0.34
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PZAWHTBRRKZOPW-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UEXFNURXWVMPIZ-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 530, ALogP 5.37, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: BFYGIBTZUHDUIM-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 558.05, ALogP 5.08, HBA 4, HBD 2, PSA 99.18, QED 0.49