lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNS(=O)(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: MRBQGKZHJMIJBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 656.81, ALogP 4.92, HBA 10, HBD 3, PSA 149.7, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: RBFSUEKDNKZBEM-CRGNBBIHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 3871.54
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AAUMCZFDKJZISD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 77.55 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.58, ALogP 4.74, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCC(=O)NO)c4)c3)cc2)no1
InChIKey: OSKVEUGVOCUJCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 505.54, ALogP 4.56, HBA 9, HBD 4, PSA 156.43, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)O)n2-c2ccc(I)cc2)cc1
InChIKey: GHJOWMDSKSZWQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 516.34, ALogP 2.36, HBA 7, HBD 2, PSA 128.17, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CN4CCOCC4)nc3)n2)cn1
InChIKey: NAWALDCTEQISAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.6, ALogP 2.21, HBA 9, HBD 0, PSA 92.51, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(-c6ccn(C(F)F)n6)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: SLESCPLCEZYAPM-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 634.71, ALogP 5.87, HBA 10, HBD 1, PSA 107.53, QED 0.19
Compound (SMILES): Cc1cc(Br)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: YBQQRENYIBROKX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.46, ALogP 5.86, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: UQBOLKBTUZZWBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.96, ALogP 2.8, HBA 10, HBD 3, PSA 136.11, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OKEPVJUEZZXLQR-HXAHZIFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1719.99
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)nc4)nc3)n2)cn1
InChIKey: QWXUTYPPSZGJQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 492.56, ALogP 4.09, HBA 8, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIKey: AHZXLSQKPABYAN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 503.43, ALogP 6.76, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: WLXWJDHCGLSMCT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 323.33, ALogP 2.75, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HGRAYINXULXGBV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccccc1C1C=C(Nc2cccc(S(N)(=O)=O)c2)C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: WULXDRYEZBYJPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-Scopolamine from human M3 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 55592 nM (pChEMBL 4.25)
Descriptors: MW 1236.78
Compound (SMILES): O=C(NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: PNFXIWUICBAWJM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 595.68, ALogP 3.66, HBA 7, HBD 2, PSA 115.7, QED 0.24
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc2oc(=O)ccc2c1
InChIKey: HSULAFZEVXGYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 3.04, HBA 8, HBD 2, PSA 125.09, QED 0.36
Compound (SMILES): CN(C)CCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: TYULBILHEBDFFP-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.93, ALogP 3.41, HBA 6, HBD 1, PSA 91.57, QED 0.59
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O
InChIKey: VIAFHEHSUQGMHC-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.5, ALogP 3.82, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: YLWYVYXGEKKOFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 559.61, ALogP 7.29, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: UBWRICPWPJUBQV-JOWZEWFMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 4220.02
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N\c2c(C)nn(C(N)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HBCIXTCOTZHZRQ-OTQQHYQLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells at 20 uM incubated for 2 hrs in presence 365 nm of light illumination by DAPI staining based assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 540.02, ALogP 4.37, HBA 8, HBD 3, PSA 153.06, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2ccc3ccccc3c2)s1)C1CCS(=O)(=O)C1
InChIKey: DHHLYSQNWJSFRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe04-nitroanilide as peptide substrate preincubated for 14 hrs followed by substrate addition and measured immediately by chymotrypsin-coupled PPIase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.02, ALogP 5.11, HBA 8, HBD 0, PSA 106.3, QED 0.2
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BXLAXHKTYIXLSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.17
Compound (SMILES): COc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: NVGMQRZLKINFEC-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.52, ALogP 3.41, HBA 7, HBD 4, PSA 91.33, QED 0.59
Compound (SMILES): O=C1Cc2cc(-c3ccc4[nH]ncc4c3)ccc2CCN1c1ccccc1
InChIKey: YPHPRYSLHQQGJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 353.43, ALogP 4.36, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: PEDICADDHJMWFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)cc1Cl
InChIKey: IDITVRKSGRKWMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.42, ALogP 5.15, HBA 7, HBD 3, PSA 85.42, QED 0.39
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: SBMIPDPSQSIKSX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.57, ALogP 5.1, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): Cn1cc(-c2ccnc(NCCc3ccncc3)n2)cn1
InChIKey: BTPIVHIJKDFJRN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.33, ALogP 1.93, HBA 6, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): C[C@@H](c1ccnnc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: LREWZIFCQFUBBA-WCBMZHEXSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: KXMFXWNMJPPDEO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VHSVUMBZCLBMNY-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in human TWNT-4 cells pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min in presence of 4% human serum albumin by MRTF-A assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccc(O)cc4)cc23)n1
InChIKey: KSWSGGMVIYQTLJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 302.34, ALogP 3.58, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: KUQJZPCVPXXFKL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 735.85, ALogP 3.89, HBA 12, HBD 4, PSA 191.75, QED 0.05
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1cc(F)c(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: RKMGYDRDBCWJAD-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): Cc1cn(C2CC2)c(=O)c2nn(C)c(Cc3ccc(C(F)(F)F)nc3)c12
InChIKey: ZWLIXFSAZKTXEN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 362.36, ALogP 3.38, HBA 5, HBD 0, PSA 52.71, QED 0.72
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIKey: HVZWVMAJSQXRND-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 415.77, ALogP 3.66, HBA 5, HBD 1, PSA 60.05, QED 0.66
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: QZKNBSUUSMSRJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 245.24, ALogP 0.58, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CC(C)[C@@H]1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-SFHVURJKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): COCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: ZJZRFFWSPQADEE-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 293.34, ALogP 2.84, HBA 5, HBD 1, PSA 68.65, QED 0.83
Compound (SMILES): CN(C)C[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SUEQEDMFPGKFSU-SFYZADRCSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.09
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cnc(C(=O)N4CCNCC4)o3)s2)cc1
InChIKey: IIHQPBXFTMOXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant pre-incubated for 15 mins by stopped-flow CO2-hydrase assay method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.5, ALogP 1.76, HBA 7, HBD 2, PSA 118.53, QED 0.67
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc(-c6ccco6)c(-c6ccco6)[nH]5)c4c3)c2)C1
InChIKey: IBNSKRQWXWVKDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.52, ALogP 6.38, HBA 6, HBD 2, PSA 99.77, QED 0.27
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: NZASXHWKWYTDSA-HAHDFKILSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 23410 nM (pChEMBL 4.630000114440918)
Descriptors: MW 469.59, ALogP 6.58, HBA 6, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C(C)C
InChIKey: SKABQIZUBRGUPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.23, HBA 5, HBD 2, PSA 72.08, QED 0.77
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KCSFKXZMBYEXDI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 625.15, ALogP 5.44, HBA 7, HBD 5, PSA 140.03, QED 0.08
Compound (SMILES): CC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: RTLRUOSYLFOFHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 297.17 nM (pChEMBL 6.53000020980835)
Descriptors: MW 246.31, ALogP 2.2, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: VVPCSXJAZDKGFZ-QVYRIUEQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 660.71, ALogP 7.88, HBA 7, HBD 2, PSA 69.45, QED 0.2
Compound (SMILES): COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3
InChIKey: MSLFMAVVJSAXSP-GFCCVEGCSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)(C)C)cc2)sc1C(=O)O
InChIKey: IFOWYJIYHOUNEB-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 20.97 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.4, ALogP 4.24, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): O=C(c1nnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CSKZSTYDTFRCPP-NSHDSACASA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.43, ALogP 0.75, HBA 7, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2cc(NC(C)=O)ncc2Cl)[nH]1
InChIKey: UIEHLNLURCYEMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 639.14, ALogP 6.59, HBA 7, HBD 4, PSA 140.31, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)cc1
InChIKey: MHOUOITYEFLQHX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C(=O)/C=C/CN(C)C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(F)c1
InChIKey: PVXQEMODVSTNHS-RYBHKYGWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.18, ALogP 4.48, HBA 6, HBD 2, PSA 108.05, QED 0.38
Compound (SMILES): CC[C@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1343.5 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COc1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: AWSVQRMBQAUCTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.49, ALogP 3.18, HBA 5, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): C/C(=N\Nc1nc(C)c[se]1)c1cccc(Cl)c1.Cl
InChIKey: RWSWMNNCFCMZLY-NSPIFIKESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L using Z-FR-AMC as substrate measured after 30 mins
Measurement: IC50 = 453.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.66
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: JMPDSLKXGABDNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 577.69, ALogP 5.78, HBA 9, HBD 2, PSA 120.6, QED 0.24
Compound (SMILES): O=c1c(NCCc2ccc(Br)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: HJOGYXDVTNCAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.68, ALogP 4.1, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCCCNC1CCN2CC1
InChIKey: GQHMXILYEWUSAN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 889.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.55, ALogP 4.69, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ncn1
InChIKey: WEFRYSHOZUJCDJ-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.5, ALogP 2.2, HBA 9, HBD 4, PSA 117.11, QED 0.58
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2cc(F)c(F)cc12)c1ccc2scnc2c1
InChIKey: XWPAASQQKIXZPO-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to hexameric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.54, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.28
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: DFLWRYORYKDTRU-GODDPXKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.49, ALogP 4.15, HBA 7, HBD 1, PSA 105.39, QED 0.19
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: ZNPZCLJGRRUSEI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC1CC1)CC2
InChIKey: KAHGRSDIZARXKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 473.58, ALogP 3.96, HBA 7, HBD 1, PSA 95.5, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIKey: CECMHVJGNAFHKN-RAJUTSIHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.31, ALogP 4.07, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cc(Cl)c2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: FMEXPOZVKVHJBV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.77, ALogP 3.73, HBA 5, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccc(F)c2)cs1)NO
InChIKey: PJRWSDKEMMJVAU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(F)nc4)CC3)cc2[nH]c1=O
InChIKey: VUSFRGXWGUGCIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 367.43, ALogP 2.34, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(C#CC(C)(C)O)ccc21
InChIKey: CLXZNLZAILVZLI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIKey: AYJKBFIBFVIPLH-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.32, ALogP 3.28, HBA 6, HBD 1, PSA 72.94, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(Nc5ccc6scnc6c5)ncnc4c3)cn2)CC1
InChIKey: MNVAXFINUMKKRK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.58, ALogP 4.8, HBA 8, HBD 1, PSA 70.07, QED 0.42
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ncc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: LTXKPYBUBRXDOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 556.64, ALogP 7.02, HBA 7, HBD 2, PSA 106.17, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WPKCOCWUBFYSKX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.66, ALogP 3.02, HBA 10, HBD 2, PSA 134.4, QED 0.42
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(CC2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: XAZNYAPWQDSSGM-NRFANRHFSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.65, ALogP 4, HBA 11, HBD 1, PSA 135.02, QED 0.29
Compound (SMILES): O=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: DGLHMWAHJQTIPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.42, ALogP 3.81, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1)C(C)(C)C)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OWYVDYLXYZNULN-WJSRHDFNSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.63, ALogP 4.42, HBA 4, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): C/C=C1/CN2CC[C@]34c5cc(Br)ccc5NC3C(C(=O)OC)[C@H]1C[C@H]24
InChIKey: FAJSBBUYKBTIRY-LEPMTIIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.32, ALogP 3.32, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1Cc2ccccc2C1
InChIKey: FWUPVLWMLQPBOV-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.63, ALogP 4.81, HBA 5, HBD 3, PSA 127.25, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc4ccccc4c3oc2=O)cc1OC(C)=O
InChIKey: RKCBCXACQZJBEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.38, ALogP 4.46, HBA 6, HBD 0, PSA 82.81, QED 0.22
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)C(C)C)cn1
InChIKey: XVAHMWKNNKZZEG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.55
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccccc1/C=C/C(=O)NO)C2=O
InChIKey: CQHJTKRCBXZWMY-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCCCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: PDBKQAATPGFJTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.55, ALogP 5.73, HBA 4, HBD 3, PSA 88.05, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: ZSOPWIVHHNFEIX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 581.65, ALogP 3.27, HBA 7, HBD 2, PSA 115.7, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: ZWRFCWAEDIXJFN-BUVRLJJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 399.52, ALogP 4.77, HBA 4, HBD 2, PSA 52.55, QED 0.22
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIKey: UOVVJNLEJYZVJE-PPJWLVRDSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3cnc(C(F)(F)F)c(OC)c3)n(C)nc2c1=O
InChIKey: VBDMSNUTIOSXAV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.41, ALogP 3.65, HBA 6, HBD 0, PSA 61.94, QED 0.65
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QSJFZTKYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): COc1cccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)c1
InChIKey: FGVOQPFJHQNKPO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C2CC2)cc1
InChIKey: SFHQORGJKUJERH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 710.84, ALogP 3.28, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2F)s1)C(=O)O
InChIKey: JJUJCWZACJSAPX-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 326.32, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CN(C)c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: BCOPALBMCOOSMD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.48, ALogP 4.42, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: AGAMVJLRQXJALE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22