lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: YCGOPHXHDMACLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 2881.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 487.82, ALogP 6.36, HBA 4, HBD 0, PSA 50.49, QED 0.39
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LLHAQAXODCGVTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1950.4 nM (pChEMBL 5.710000038146973)
Descriptors: MW 487.82, ALogP 6.34, HBA 4, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 11000.01 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: UEBNHTSMTQUOQB-HSLSYKTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.55, ALogP 4.39, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CC3CCC(C2)N3)cc1
InChIKey: CSPMIMZHBXUYLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.42, ALogP 4.83, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DITGEDFDOGHAER-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.38, ALogP 2.65, HBA 5, HBD 0, PSA 62.51, QED 0.64
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIKey: KCIOJLFKVQHRPU-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.44, ALogP 4.05, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2-c2ccccc21
InChIKey: NCQAFCHSYFCQQI-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.86, ALogP 4.4, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: QAIZMIBCSNGQKN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.252 nM (pChEMBL 9.600000381469727)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccc[nH]3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: XTUJNPODMRCIHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 19.88 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.59, ALogP 4.97, HBA 4, HBD 6, PSA 161.16, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccn3C)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: SYSCAMXJUQSOPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 86.86 nM (pChEMBL 7.059999942779541)
Descriptors: MW 537.62, ALogP 4.98, HBA 5, HBD 5, PSA 150.3, QED 0.15
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-fused VEGFR2 expressed in Sf9 insect cells after 20 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OHRCIEPIHMBGNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 5126.9 nM (pChEMBL 5.289999961853027)
Descriptors: MW 537.88, ALogP 7.38, HBA 4, HBD 0, PSA 50.49, QED 0.27
Compound (SMILES): CN1C(c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)=NC(=O)C1(C)C
InChIKey: CWVYIGTYSQZSBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 7946.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.75, ALogP 5.5, HBA 4, HBD 0, PSA 50.49, QED 0.53
Compound (SMILES): CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTXYYNYODFLYGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 2736.6 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: RIHOOWPYSUUILT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1095.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.23, ALogP 5.91, HBA 4, HBD 0, PSA 50.49, QED 0.44
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: MVPXMHNFAQUXRM-HSLSYKTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510, ALogP 5.04, HBA 6, HBD 1, PSA 83.18, QED 0.39
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QAMSRCBRYCCTDQ-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.37, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)c([C@@H]3CNCC[C@H]3F)c2c1
InChIKey: ITBKCDFUYADWSI-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: PAVYFSUMGRBRPZ-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: KVZUKTSYJONTHS-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIKey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 0.17, HBA 7, HBD 2, PSA 96.3, QED 0.39
Compound (SMILES): O=C1CN(S(=O)(=O)c2cccs2)c2ccccc2-c2ccccc21
InChIKey: YORIAFCWXUMHOS-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.44, ALogP 3.81, HBA 4, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIKey: FQNVCQZMLKZZBC-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 4.51, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C1CN(C(=O)c2cccc(Cl)c2)c2ccccc2-c2ccccc21
InChIKey: UVVRTNYPCLGFKL-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.8, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 in human T-lymphocyte
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1
InChIKey: KBFUQFVFYYBHBT-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3nccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JHMLZMRJAKCEAM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.494 nM (pChEMBL 9.3100004196167)
Descriptors: MW 541.63, ALogP 5.1, HBA 6, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(Cc3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: ZTMVWIJIHZGCIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.67, ALogP 5.63, HBA 5, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: REKBLSLNDZXMEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): O=C1Nc2ccccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: VBVJQGOFYMMHKC-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.53, ALogP 5.61, HBA 3, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: JCFZBNYPTDUYNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 768.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.26, ALogP 6.17, HBA 4, HBD 0, PSA 50.49, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)c(C3=NC(=O)C(C)(C)N3C)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ZCJQDFTXOMJLCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1058.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.36, ALogP 5.16, HBA 5, HBD 0, PSA 59.72, QED 0.54
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIKey: WVBRMLHZEWHOPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 3968 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.33, ALogP 6.17, HBA 4, HBD 0, PSA 50.49, QED 0.44
Compound (SMILES): Cc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CYHSJMXZGJNACF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 901.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.85, ALogP 6.61, HBA 4, HBD 0, PSA 33.42, QED 0.4
Compound (SMILES): CC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CC[C@@H](NCc3cncn31)C2=O
InChIKey: CIFGPLIJBYKXOG-VXNXSFHZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 8399.99 nM (pChEMBL 5.079999923706055)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 83.18, QED 0.61
Compound (SMILES): Fc1cccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c12
InChIKey: KFEAQGNOINWFSL-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: BTWSXWRYWXPDBK-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccc4ccccc34)[nH]c2c1
InChIKey: XWGNKABGVNJFEL-WOJBJXKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccc4ccccc4c3)[nH]c2c1
InChIKey: DAUSNPVLXKKGNQ-WOJBJXKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccnc3)[nH]c2c1
InChIKey: CHURMCWBVMVAMK-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 313.35, ALogP 3.78, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3sccc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JMBFMRIGGCGNMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RSIRPNPAPRYLFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JSMHBBVRPWBLOR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.242 nM (pChEMBL 9.619999885559082)
Descriptors: MW 595.68, ALogP 6.51, HBA 6, HBD 5, PSA 194.13, QED 0.04
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: JBCISKARNROCAA-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 494.64, ALogP 5.74, HBA 4, HBD 3, PSA 73.47, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: DOKYZSGNRUCICD-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta2 receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): CCc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VAFRFEYFESMIGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.88, ALogP 6.86, HBA 4, HBD 0, PSA 33.42, QED 0.37
Compound (SMILES): CN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Br)=NC(=O)C1(C)C
InChIKey: HHVOCYNXTOXWDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1570.6 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.65, ALogP 6.26, HBA 4, HBD 0, PSA 50.49, QED 0.4
Compound (SMILES): CN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C2CC2)=NC(=O)C1(C)C
InChIKey: CUCFIACZZPETED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.82, ALogP 6.37, HBA 4, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): Cc1c(C2=NC(C)(C)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HDMBJOMYKUDPRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 3500.6 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.75, ALogP 5.46, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccsc3)[nH]c2c1
InChIKey: GVERGJNQZKUDON-ZIAGYGMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.39, ALogP 4.45, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1
InChIKey: JQDBXOHJKFSLAO-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 318.41, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: CJPSOUOLAPMNQT-GHMZBOCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 294.3, ALogP 2.51, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: WSWLUEDPQUZWSK-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 355.39, ALogP 3.97, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CNCC[C@H]2F)cc1
InChIKey: HXEXYULSUCMWPN-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.35, ALogP 4.53, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1
InChIKey: OKPJEOSIUJHZFG-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.37, ALogP 2.47, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIKey: SAIIUQKGOHHUHH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.36, ALogP 2.61, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cccnc2)C1
InChIKey: AWNPXOVHOPWQFP-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccncc2)C1
InChIKey: ZURWTQIFMLYQTH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: NRTPJMXYAMIJHJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 569.69, ALogP 5.16, HBA 6, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: WLBRATSWGHWZND-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.457 nM (pChEMBL 9.34000015258789)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cocc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: MISOKRMZLXAKLN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.554 nM (pChEMBL 9.260000228881836)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PJYLAPUQQYSUKA-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 467.57, ALogP 5.39, HBA 5, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): CCc1c(C2=NC(C)(C)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KGGHJYABDWNPSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.78, ALogP 5.72, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): CCc1c(C2=NC3(CCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PYHFAECIDZYWNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 3177.2 nM (pChEMBL 5.5)
Descriptors: MW 473.79, ALogP 5.86, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): CCc1c(C2=NC3(CCCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RWLYOWXSBNGGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1372.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 487.82, ALogP 6.25, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): CCc1c(C2=NC3(CCCCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KFXQPGMMLBLGPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 496.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.85, ALogP 6.64, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccc2)C1
InChIKey: DZMYQTJLGDPNDM-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccc(F)cc2)C1
InChIKey: YHUHIHBDSCJIJB-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.39, ALogP 2.65, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): Cc1ccc(CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: MPGICGJFRLAHCN-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.43, ALogP 2.82, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccn2)C1
InChIKey: MZNMBSTVKXFARX-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccncc2)C1
InChIKey: BZYJNEHXZPMFKX-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3occc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GFQUGBZAHVGALJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1.066 nM (pChEMBL 8.970000267028809)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(Cc3ccccc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GEJPIBYDWDPPLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 548.64, ALogP 5.56, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)Cn2ccnc2)cc1)c1ccccc1
InChIKey: FTERNYMEXWLTAM-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.55, ALogP 4.27, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PKXSPUDURLLHHG-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.57, ALogP 3.85, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: JBJZIAHKSVQDAN-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.61, ALogP 4.71, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cc1c(C2=NC(C)(C)C(=O)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YABALQKENOWPKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 3249.2 nM (pChEMBL 5.489999771118164)
Descriptors: MW 461.78, ALogP 5.81, HBA 4, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CCc1c(C2=NC(C)(C)C(=O)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: USNWJHORIWPSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 4326.9 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-PKTZIBPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of dog Cytochrome P450 3A by macrocycles
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1
InChIKey: DUOFXVIBBHREMX-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.42, ALogP 2.9, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccc(F)cc2)C1
InChIKey: CUPLVGMPOUXCKN-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.42, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): Cc1ccc(CCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: FRCAAXGFPONZPT-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.45, ALogP 3.21, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2cccnc2)C1
InChIKey: ACPMHGTYVSOREV-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.3, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccccc2)C1
InChIKey: RGGAGOSFRSBJOB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.45, ALogP 3.29, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: RRKTZKIUPZVBMF-IBTVXLQLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in presence of para-LRB-AC42
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.47, ALogP 2.11, HBA 5, HBD 0, PSA 51.24, QED 0.72
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.49, ALogP 2.85, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: QBMRYLHKTSDMJW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): C#CCN1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1
InChIKey: RHOJXZFJIKIOGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosome SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.05, HBA 5, HBD 0, PSA 48.91, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PWDPLHOKCYLVIC-RQZHXJHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.58, ALogP 4.32, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: KUZBKIYSYFCFOT-QPLCGJKRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.64, ALogP 3.73, HBA 7, HBD 2, PSA 108.05, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccccc1
InChIKey: WIXHYLINPBKNTE-QPLCGJKRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.58, ALogP 4.04, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: QXWNDTWKOGDJMG-VHXPQNKSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-BJKOFHAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccc(F)cc2)C1
InChIKey: UTSFKEFFICOBCY-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.44, ALogP 3.43, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: ILMNUQFYIARLST-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.38, ALogP 2.15, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: OYDHYNPQPQRMCX-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.37, ALogP 2.29, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: NEDQYJFRGKHUBM-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.41, ALogP 2.54, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: AHYIHKOHMXQFAV-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.4, ALogP 2.68, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.59, ALogP 4.12, HBA 5, HBD 3, PSA 117.72, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(NC(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MJBOSKJANLJEQK-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.61, ALogP 3.59, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FGZHOGPDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 441.49, ALogP 3.12, HBA 7, HBD 1, PSA 92.41, QED 0.58
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: MPPCNSREORBXQU-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.43, ALogP 2.93, HBA 4, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: NMIDWQFQCDTCMT-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.42, ALogP 3.07, HBA 4, HBD 0, PSA 42.31, QED 0.78
Compound (SMILES): NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: MRVHCCZFXHOQOT-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.3, ALogP -0.25, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): NC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: UVIFFDSUQKBWQX-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 261.32, ALogP 0.14, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): NS(=O)(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: PMXGBTXKWGGXHH-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.38, ALogP -0.44, HBA 5, HBD 1, PSA 85.4, QED 0.82
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C\c1c[nH]c2ncccc12
InChIKey: IDACMLAHOLNUAW-DHDCSXOGSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 334.4, ALogP 3.32, HBA 4, HBD 2, PSA 70.14, QED 0.72
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(O)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JGVKSXDKYFNHKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.52, ALogP 3.68, HBA 5, HBD 6, PSA 165.6, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JVXBUVJQTIKERQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 14.37 nM (pChEMBL 7.840000152587891)
Descriptors: MW 488.54, ALogP 3.98, HBA 5, HBD 5, PSA 154.6, QED 0.23