lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@H]5CN(C)CCO5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: BZUBDLKATGBRRF-HUUCEWRRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.57, ALogP 2.74, HBA 7, HBD 3, PSA 104.28, QED 0.55
Compound (SMILES): C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: KVBJJIJUUDBZEJ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.39, ALogP 4.84, HBA 5, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC[C@H](N4CCC[C@H]4CO)[C@H](C)C3)cnc12
InChIKey: YGGKIGNBAOFTKS-PESQVDGASA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.47, ALogP 5.69, HBA 6, HBD 1, PSA 67.07, QED 0.49
Compound (SMILES): CCCCc1nc(C)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GFAPVUXBADBZKC-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.7, ALogP 5.91, HBA 5, HBD 3, PSA 84.22, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIKey: SFEFNRMDAKADQL-IMJZZGAESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1259.49
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCNCC3)cc2)cc1.Cl.Cl
InChIKey: QEMNXXNSEDHDDD-XRKMDJMPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.53
Compound (SMILES): Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(F)c1
InChIKey: RWRXVWVTDMVZPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.39, ALogP 3.72, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2ncnc2n1
InChIKey: VGZSTJQWDUUYEB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 31350 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 1.93, HBA 7, HBD 1, PSA 61.59, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VFUISXABFRPMDF-UAONQIJTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3726.2
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIKey: VOJMGYSMLLUBLL-LPYMAVHISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 357.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.45, ALogP 1.83, HBA 7, HBD 2, PSA 132.33, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: ADOIAAOBUDGHPM-DEOSSOPVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.54, ALogP 4.96, HBA 3, HBD 1, PSA 54.56, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WLSPVPQJPZBYAP-NCBURSDRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1817.99
Compound (SMILES): CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: KEOXPYBGPSQYCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455, ALogP 5.93, HBA 6, HBD 0, PSA 69.9, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: LDOGNKMUNREZBU-ZYQDXHPFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.71, ALogP 3.5, HBA 6, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: AKOMAFLDWSTODF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 4.05, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1
InChIKey: ICWKCGCHCWYISU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using R7129 as substrate incubated for 2 hrs by IMAP fluorescence polarization analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.23, ALogP 3.88, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: GIKRIDLVYFMWAU-YCBFMBTMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.62, ALogP 4.11, HBA 5, HBD 3, PSA 87.82, QED 0.44
Compound (SMILES): Cc1c(NC(=O)[C@@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1[C@H](C)CC(=O)O
InChIKey: ZMPUWAPOGIXWRT-KWMCUTETSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.03, ALogP 7.2, HBA 3, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2[N+](=O)[O-])C1=O
InChIKey: NUGDGCWFUWPHAC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.46, ALogP 3.49, HBA 8, HBD 2, PSA 156.55, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(Cl)c32)cc1
InChIKey: RQOXWBJMJYNIAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.7, ALogP 6.52, HBA 3, HBD 1, PSA 59.3, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3C)cc2)cc1CC(=O)O
InChIKey: FAPMCFBRELDXBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.65, ALogP 7.22, HBA 6, HBD 1, PSA 86.35, QED 0.17
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: YAGYIYAXSJVTKY-OZXSUGGESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.66, ALogP 1.95, HBA 8, HBD 2, PSA 122.91, QED 0.42
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1
InChIKey: NWOBRTKSIRTTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.29, ALogP 3.17, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: KQZIDOFFYMUKKF-DYTRJAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.55, ALogP 7.01, HBA 4, HBD 0, PSA 44.12, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
InChIKey: KRGQLTNIAFYFFC-FFIOMTCJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.25, ALogP 6.88, HBA 6, HBD 1, PSA 100.98, QED 0.29
Compound (SMILES): CN(C(=O)Nc1cccc(Cc2ccccc2)c1)C1CCN(C#N)C1
InChIKey: XZUJMKMJNVZBHS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.42, ALogP 3.3, HBA 3, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1
InChIKey: NZYITNACBRISGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin)
Measurement: EC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.41, ALogP 2.98, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cc(Oc2nccc3occ(C4CC4)c23)ccc1-c1c(C)ncc2nccn12
InChIKey: RUGLVGVFRWGYHO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.45, ALogP 5.82, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCCC4)cc3)ncc2F)c1
InChIKey: XBDJOHFSSGIZTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 538.67, ALogP 5.72, HBA 8, HBD 3, PSA 91.41, QED 0.17
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(c3ccccc3)CC2)cc1OC
InChIKey: DSGPDKAEAQIJHT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.61, ALogP 4.48, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: GPORAMICNFYEOI-JEGXQRANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 841.03, ALogP 9.12, HBA 10, HBD 2, PSA 143.06, QED 0.13
Compound (SMILES): O=C(NOCCCO)c1ccc(F)c(F)c1Nc1ccc(F)cc1F
InChIKey: UHDVYTPXBZJTHP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.29, ALogP 3.03, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): CCCCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: ZQWLWUNEDJXZGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.56, ALogP 6.93, HBA 6, HBD 3, PSA 109, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCCCC2)c2cccnc12
InChIKey: ILDGEMJNSIWAPX-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 2.6, HBA 4, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12
InChIKey: MEWJPTSCKYAYHH-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 429.34, ALogP 5.07, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)N2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZQSSOTDKOVGWQO-SNYZSRNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.6, ALogP 3.75, HBA 5, HBD 3, PSA 104.89, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YFEXZUPGAFMKRK-JDTILAPWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.67, ALogP 5.97, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1ccccc1F
InChIKey: UAIXEGFVIVPDNH-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.58, ALogP 4.08, HBA 4, HBD 1, PSA 71, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: SGRLDGORBUCNFJ-FTBISJDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.56, ALogP 2.83, HBA 5, HBD 3, PSA 104.89, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WTZQHNUBFNVPQP-WTPBEODRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2927.51
Compound (SMILES): O=C1OCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OMUXDNXUEANBHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.21, ALogP 2.08, HBA 8, HBD 3, PSA 125.11, QED 0.28
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: DIWOJIVCVPQWMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 630.28, ALogP 8.46, HBA 7, HBD 3, PSA 96.76, QED 0.12
Compound (SMILES): Cc1cccc([C@]2(F)C[C@H]2CN)c1.Cl
InChIKey: YSRRSVQJMKMPOO-VZXYPILPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 179.24, ALogP 2.14, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C3CCNCC3)ccc21
InChIKey: BQXWRDSIQUMAKU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 393.49, ALogP 3.64, HBA 5, HBD 2, PSA 76.27, QED 0.63
Compound (SMILES): CC(=O)c1c(C)nc2c(c(C#N)cn2Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: IULKTCFQVAEFOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.43, ALogP 5.04, HBA 6, HBD 0, PSA 101.82, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: SPCOIADGMXSOSA-QXMAQKLNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2380.76
Compound (SMILES): Cc1c(NC(=O)[C@@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1OCC(=O)O
InChIKey: GMALHSWNLMGJLT-AREMUKBSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.98, ALogP 6.09, HBA 4, HBD 2, PSA 88.52, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(NS(C)(=O)=O)cc1
InChIKey: XYBHYLLAGHAGIY-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 398.49, ALogP 2.95, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3c[nH]cn3)c2c1
InChIKey: HCKZHHIIIYVTRC-FSJBWODESA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.39, ALogP 4.08, HBA 5, HBD 2, PSA 75.19, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccnnc32)cc1
InChIKey: KTOVMSXHCDOYLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): CC(C)(C)c1ncc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIKey: RQTLYWIKHQHKCF-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.45, ALogP 2.97, HBA 6, HBD 3, PSA 107.03, QED 0.67
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1nccc(C(F)(F)F)n1
InChIKey: IKAMTWXKRZDSMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 485.43, ALogP 3.03, HBA 9, HBD 2, PSA 130.07, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: SCHZJSMNFSXTPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZOSJMTBTUZXPSR-MGSYXVBGSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF alpha stimulated NF-KappaB p65 in human HeLa nuclear extract assessed as decrease in NF-KappaB translocation to nucleus measured after 5 hrs by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 682.8, ALogP 0.42, HBA 13, HBD 7, PSA 204.83, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIKey: INYDHRDWDQKZOI-CPNJWEJPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 428.26, ALogP 1.81, HBA 6, HBD 4, PSA 142.08, QED 0.33
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cnc2n1CCCNC(=O)OC(C)(C)C
InChIKey: INNWOTPXYVRTNS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.55, ALogP 2.91, HBA 10, HBD 2, PSA 142.26, QED 0.37
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCCc3nc4ccccc4[nH]3)C2)n1
InChIKey: RSJPKWVREVVWEK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 6776 nM (pChEMBL 5.170000076293945)
Descriptors: MW 434.48, ALogP 3.05, HBA 6, HBD 2, PSA 99.94, QED 0.44
Compound (SMILES): Cc1nc(CCNCCc2nc3ccccc3[nH]2)sc1C(=O)NCc1ncccc1F
InChIKey: UDPAPGBEJCJSML-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.53, ALogP 3.17, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N2CCCCC2)cc2cccnc12
InChIKey: LCMGNBRCZWBPSX-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 341.46, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1
InChIKey: LRTIYRKQUQSMML-LZCJLJQNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.4, ALogP 4.09, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): [O-][S+](Cc1csc(C2CC2)n1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XCFQYMQSUBGKCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.4, ALogP 6.37, HBA 3, HBD 0, PSA 35.95, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(Br)c4)C3)cc2oc1=O.Cl
InChIKey: OFNUMUQSPCUUJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.38, ALogP 5.46, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)C1=C(c3cc(O)ccc3OCC1)C(c1ccc(OCCN3CC(CF)C3)cc1)O2
InChIKey: KVWZAWLMXSJSPU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 489.54, ALogP 5.2, HBA 6, HBD 2, PSA 71.39, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding affinity to PCTK2 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd > 7651 nM (pChEMBL 5.116000175476074)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: LXYHPRCPJNVYDD-UBEDBUPSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 488.94, ALogP 0.05, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): CCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: MKWUSACFWOLBRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 5.24, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1OC
InChIKey: NRRKBVGECLBIFF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 3.4, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnc(C)o2)c1OC
InChIKey: IEGZNNZXOAPGCX-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.47, ALogP 4.14, HBA 9, HBD 3, PSA 127.09, QED 0.37
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCCN1CCOCC1
InChIKey: OMTDRLGXSLITEL-AGMRSHLXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.69, ALogP 5.06, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)N3CCCCC3)ccc2o1
InChIKey: TWHOCYKSJNFYCI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.33, ALogP 1.88, HBA 4, HBD 1, PSA 76.54, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(N)=O
InChIKey: TWCBWIUERVNFCJ-RXKYBBEDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of TMR-labelled PDI from human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells preincuabted for 1 hr with TMR-labelled PDI followed by compound addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3418.98
Compound (SMILES): O=C(O)c1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FNBACBLCXSZJPH-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 <= 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3ccnc(Cl)c3)c2)ncn1
InChIKey: LWWSZONBOGHURZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.84, ALogP 2.49, HBA 6, HBD 2, PSA 103.02, QED 0.61
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12
InChIKey: CCLUQQJLBVGECO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccccc1OC1CCN(C2CCC2)CC1
InChIKey: HIRJGWBNYBSWFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCCC1
InChIKey: VPTXDMQKJHWYPV-VWLOTQADSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 479.75, ALogP 3.23, HBA 5, HBD 5, PSA 108.28, QED 0.16
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cccc(F)c2)c1
InChIKey: PVEMDDFCXVUNBW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.41, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: MJNKHSYDQLOGOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 46260 nM (pChEMBL 4.329999923706055)
Descriptors: MW 358.87, ALogP 3.06, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)cnc12
InChIKey: BEJMQLFUJZTVMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of FAM-labeled peptide binding to full-length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus infected Sf21 insect cells at preincubated for 10 mins followed by FAM-labeled peptide addition and measured by off-chip mobility shift assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 317.35, ALogP 2.77, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): c1ccc(-c2nc3ccncc3s2)c(OCCC2CCOCC2)c1
InChIKey: LKZYYDJOBHNILZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.45, ALogP 4.55, HBA 5, HBD 0, PSA 44.24, QED 0.68
Compound (SMILES): O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-RYPCIWMOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@H](F)C(=O)O)c3)CC2)c1
InChIKey: YURMBFWELBCIAZ-SEMUBUJISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.52, ALogP 6.1, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: UQAUDTSRBDYRFB-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.58, ALogP 3.28, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccc(F)cc2Cl)ccc1OCC1CCOCC1
InChIKey: RPCXCLFRYLHSBT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.92, ALogP 3.11, HBA 5, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCSc2ncccc21
InChIKey: KDWMMGFSJDXJQE-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 329.38, ALogP 3, HBA 5, HBD 1, PSA 63.69, QED 0.87
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LOGAWORWPZCZGH-UGKPPGOTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.24, ALogP -1.03, HBA 10, HBD 6, PSA 210.48, QED 0.31
Compound (SMILES): COc1ccc([C@@]2(c3ccc(O)cc3)c3cc(O)ccc3-c3ccc(CO)c(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: YELGHOAAARWEJO-DHUJRADRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 526.59, ALogP 6.07, HBA 5, HBD 4, PSA 90.15, QED 0.21