lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(CNCCCNC2CCCCC2)ccc1CNCCCNC1CCCCC1
InChIKey: HAKFGEFAVSVPJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.68, ALogP 4.49, HBA 4, HBD 4, PSA 48.12, QED 0.34
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc([N+](=O)[O-])c4)cc23)c1)N1CCOCC1
InChIKey: LTVJETTVXDJJMM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.48, ALogP 3.67, HBA 7, HBD 2, PSA 126.28, QED 0.33
Compound (SMILES): CC(C)CNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIKey: JBPVNZAVPAZFCW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of m7GDP fluorescent probe binding to recombinant eIF4E (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 423.54, ALogP 3.79, HBA 4, HBD 2, PSA 66.59, QED 0.59
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)on2)cc1
InChIKey: OBQWUTIBZUOLJD-FYEZMLSJSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 9538 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.33, ALogP 2.96, HBA 4, HBD 3, PSA 100.29, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: OLUGJJLCHQSYNE-LQJYGHRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1001.29
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](CO)Cc4ccccc4)c3)cc12)c1ccccc1
InChIKey: MLRFEYKWKAWGAL-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2638 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.57, ALogP 5.14, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): CC1(C)CN(C(N)=O)c2cc(F)cc(F)c2N1Cc1ccccc1
InChIKey: GRUNTBOXUWSPPV-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.37, ALogP 3.65, HBA 2, HBD 1, PSA 49.57, QED 0.91
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@H](C(=O)Nc3ccc(C(=O)NO)cc3)c3ccccc3)cccc12
InChIKey: QXIIXGYKPYLMDY-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 518.6, ALogP 3.68, HBA 6, HBD 4, PSA 127.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AYBJCFSYGVLSKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.47, ALogP 2.81, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: CGJCIBJLDLDORJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.41, ALogP 4.58, HBA 8, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): O=[N+]([O-])C1=Cc2c(I)cccc2OC1C(F)(F)F
InChIKey: UHDAXKSDWJHMAT-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 371.05, ALogP 3.23, HBA 3, HBD 0, PSA 52.37, QED 0.43
Compound (SMILES): O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: BVBHXINMAFOJNM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.53, ALogP 1.96, HBA 9, HBD 1, PSA 110.55, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: FXTLPZNSRSGCBT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.53, ALogP 3.44, HBA 8, HBD 1, PSA 83.36, QED 0.46
Compound (SMILES): Cc1cc2ncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2cc1C
InChIKey: GUAIPAJGPDBBCW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.5, ALogP 5.84, HBA 5, HBD 2, PSA 92.94, QED 0.44
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(C2CC2)n1
InChIKey: KBBJVNCJPHHXME-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.45, ALogP 2.41, HBA 9, HBD 1, PSA 119.59, QED 0.71
Compound (SMILES): O=C1Cc2cccc(c2)OCCCCCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: VBAOKLACUSUZCU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 614.77, ALogP 5.98, HBA 9, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCCC2CCC3(CCN(Cc4ccsc4)CC3)C2)cc1F
InChIKey: KCYQMNUPNUZCDA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 555.14, ALogP 5.61, HBA 6, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): C[C@H]1CCN(c2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)n3)cn2)C1
InChIKey: UPJXJAVIWUMUNJ-RKOGDMNLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 552.01, ALogP 4.11, HBA 8, HBD 2, PSA 112.58, QED 0.49
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIKey: RRDDJWNSVSLZSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.67, ALogP 3.05, HBA 9, HBD 1, PSA 115.81, QED 0.25
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-SZAHLOSFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 19490 nM (pChEMBL 4.710000038146973)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): Cn1c(N2CCC(C)(N)CC2)nc2nc(Sc3cccnc3C(F)(F)F)cnc21
InChIKey: AAEJTXGSNFHIPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.47, ALogP 3.25, HBA 8, HBD 1, PSA 85.75, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: ZIIMVAQJQATOMU-OSRKTWERSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 3318.86
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(F)c5C5CC5)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: WJAWZBCVLSFKBG-XJLDODEZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 566.63, ALogP 4.45, HBA 8, HBD 2, PSA 86.64, QED 0.45
Compound (SMILES): O=C1NCCOCCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: XNQNTWIQEWQNCI-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.41, ALogP 2.48, HBA 6, HBD 3, PSA 101.16, QED 0.67
Compound (SMILES): O=C(CCCCCCNCc1ccc([N+](=O)[O-])cc1)NO
InChIKey: BNOSPXWJXXMXQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.34, ALogP 2.14, HBA 5, HBD 3, PSA 104.5, QED 0.27
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(OC)CC(C2CCOCC2)O3)cc1
InChIKey: WJPTWZCGASDKLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.66, ALogP 5.37, HBA 5, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O
InChIKey: RWALYVZWJRSMCV-HKMNZKMDSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 67830 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.85, ALogP 3.08, HBA 5, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cccc(F)c4F)cc23)c1)N1CCOCC1
InChIKey: LJZIBJIYEGGQNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIKey: INENUHPJVCAUCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.42, ALogP 3.71, HBA 8, HBD 0, PSA 95.97, QED 0.37
Compound (SMILES): C1=Cc2ccccc2CN1.Cl
InChIKey: YZHKLNCWNQOYHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 131.18, ALogP 1.76, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): Cn1ncc(C2CC2C(=O)Nc2cc3cc(C4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1
InChIKey: XYPFFOWTHJJFHP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate by Lantha screen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 511.03, ALogP 3.09, HBA 8, HBD 2, PSA 105.4, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: PURUWPLYNJDKEY-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.49, ALogP 4.79, HBA 3, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1
InChIKey: ZHGIASFMHGIOQA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.43, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCC[C@@H]1C(=O)OC
InChIKey: XQWFKHJODHKTFG-AREMUKBSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 582.75, ALogP 3.28, HBA 10, HBD 2, PSA 139.98, QED 0.22
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2
InChIKey: GMEHQGWGMMKWAX-NGMXXZSUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 1118.78
Compound (SMILES): COc1cccc(CNC(=O)c2n[nH]c3ccc(-c4cn[nH]c4)cc23)c1
InChIKey: RYYXTYGBJSTMEA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate incubated for 4 hrs by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C[C@H](C)O1
InChIKey: SSEWSKYCIIGPIN-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.44, ALogP 2.82, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: GBEHHPDWZBUUGW-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.7, ALogP 5.11, HBA 4, HBD 4, PSA 105.91, QED 0.17
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cncn3c3ccccc32)cn1
InChIKey: OPOBFCRVBWVOQZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 291.31, ALogP 1.8, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1Cl
InChIKey: SHEZZVQPNAENSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.27, ALogP 5.18, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KSZQXDAYVWOQHM-GQOCTPOGSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of Bacillus cereus beta-lactamase II
Measurement: IC50 = 57.37 nM (pChEMBL 7.239999771118164)
Descriptors: MW 692.73, ALogP -0.21, HBA 11, HBD 5, PSA 211.72, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ACPCOBLVSWWIKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.38, ALogP 4.62, HBA 5, HBD 1, PSA 87.21, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3cn(C)c4ccccc34)c(C(=O)c3ccc(C#N)cc3)s2)cc1OC
InChIKey: NEYXQTHAJOXEMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.56, ALogP 6.09, HBA 7, HBD 0, PSA 77.14, QED 0.28
Compound (SMILES): O=C(Cn1cc(COc2ccc(C3Nc4ccccc4C(=O)N3Nc3ccccc3)cc2)nn1)Nc1ccc(Br)cc1
InChIKey: YPXJIMAHSOOEAZ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 624.5, ALogP 5.85, HBA 8, HBD 3, PSA 113.41, QED 0.19
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCC(N(C)C)C5)cc4)nc32)c1
InChIKey: ZQISVWIIRBHLAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 492.61, ALogP 3.56, HBA 9, HBD 1, PSA 92.59, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(CC2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIKey: OJPDKYVAWNITCV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human T-lymphocyte cells assessed as increase in cAMP production
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 603.74, ALogP 6.7, HBA 5, HBD 0, PSA 72.27, QED 0.24
Compound (SMILES): CC(=O)N1CCC(n2cc(NC(=O)c3coc(-c4ccnc(C)c4)n3)c(C(N)=O)n2)CC1.Cl
InChIKey: AFXGCMIKFXRKBS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.46, ALogP 1.78, HBA 8, HBD 2, PSA 149.24, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(C(=O)Nc2ccccc2)c1
InChIKey: AVUBPJAVMRCFJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.28, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(Cc4ccc(C(=O)NO)cc4)CC3)c[nH]c12
InChIKey: LOYLSJNIQXFWSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 392.46, ALogP 2.55, HBA 4, HBD 3, PSA 88.67, QED 0.47
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCCCCCn1cc(O)c(=O)cc1/C=N/OCC
InChIKey: DOMDPSPLWPYUPD-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity
Measurement: IC50 = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 266.34, ALogP 2.5, HBA 5, HBD 1, PSA 63.82, QED 0.45
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cccc([N+](=O)[O-])c1
InChIKey: PLADVUNGKPXPMX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC1=O
InChIKey: MSGDUSLIUICLJL-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 995.16, ALogP -4.03, HBA 12, HBD 15, PSA 433.99, QED 0.03
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MFPRZYJZMSHFPK-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.62, ALogP 2.67, HBA 4, HBD 7, PSA 145.23, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC
InChIKey: DSQMWJJLJMPNDD-NOZQJVKLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1977.25
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIKey: HAGVPZNKLZDXJJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.57, ALogP 2.53, HBA 7, HBD 1, PSA 100.15, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: DXCGGYVHIOMGCQ-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 740.73, ALogP 3.77, HBA 12, HBD 4, PSA 287.36, QED 0.07
Compound (SMILES): CCc1ncn2c1c(=O)n(Cc1ccccn1)c1ccccc12
InChIKey: BARUQCFQLCWPGZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 304.35, ALogP 2.65, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC(=O)N(CC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1)C(=O)Nc1ccccc1Sc1ccc(Br)cc1NC(=O)CCN1CCN(C)CC1
InChIKey: OYXARWFANMQAPH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1277.35
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1Cl
InChIKey: DCLHPVRPCFHNTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.8, ALogP 4.22, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): N#Cc1c2n(c3c(NCCc4c[nH]c5ccccc45)ncnc13)CCCC2
InChIKey: NUYRIWWKNDGLSL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.43, ALogP 3.78, HBA 5, HBD 2, PSA 82.32, QED 0.58
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Cl)cc1
InChIKey: UJNUQCOPVXEDNJ-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.74, ALogP 1.74, HBA 4, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VUGQORQHBJKSMC-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 468.6, ALogP 4.56, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C2
InChIKey: NRZJZJKDBFVBRU-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.32, ALogP 3.43, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): C/C(=N\OCc1ccccc1C(=O)O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: CJEXPFOQZWMJCM-MHDJOFBISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 585.87, ALogP 8.4, HBA 6, HBD 1, PSA 94.15, QED 0.15
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1cccc(OCC(=O)O)c1C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1
InChIKey: IDTMMOWZPJQIHC-UIOOFZCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.67, ALogP 3.58, HBA 7, HBD 5, PSA 180.36, QED 0.14
Compound (SMILES): O=C1NCCCCOc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: RPVLENIPTKBJSV-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.41, ALogP 3.08, HBA 6, HBD 3, PSA 101.16, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: YJNJZRPSXFNKCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 550.67, ALogP 4.79, HBA 9, HBD 2, PSA 111.34, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(C#N)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: KNMQPCMKWFVMRP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 449.9, ALogP 3.74, HBA 8, HBD 2, PSA 130.05, QED 0.58
Compound (SMILES): ClC1=C(Cl)[C@]2(Cl)[C@H]3C[C@H](Cl)[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIKey: BIWJNBZANLAXMG-IQEDOFJGSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.78, ALogP 5.68, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: IHVUHELYHSGMGL-OOWIMERYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 488.57, ALogP 6.38, HBA 5, HBD 0, PSA 79.53, QED 0.33
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: UUIUVXKSLUPIBR-KSSFIOAISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.41, ALogP 3.56, HBA 3, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nc32)c1
InChIKey: GQNPNDSRBNMIIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.59, ALogP 2.81, HBA 9, HBD 1, PSA 109.66, QED 0.43
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C)nc3C(N)=O)co2)ccn1.Cl
InChIKey: ODSGVDKZSFNVQM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.32, ALogP 1.13, HBA 7, HBD 2, PSA 128.93, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CS[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: LYYIWXWJILRCRU-VFVQTXEWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 17381 nM (pChEMBL 4.760000228881836)
Descriptors: MW 2386.23
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(O)cc1C2=O
InChIKey: WWMOLNPIOMEHFL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 248.2, ALogP 1.14, HBA 6, HBD 1, PSA 110.66, QED 0.64
Compound (SMILES): COc1cccc(CNc2nc(NC3CCCCC3N)nc3c2ncn3C(C)C)c1O
InChIKey: MWHBWCDATNLYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)c(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: JPXMKWUWMLCQCZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.51, ALogP 5.37, HBA 4, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: CYIZNYHHAGFMBN-YLZPZURSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 491.99, ALogP 4.67, HBA 6, HBD 1, PSA 75.13, QED 0.6
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5ccn(C)n5)ccc4n3)cn2)CC1
InChIKey: DGRMFLXQNNVVGB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.56, ALogP 3.56, HBA 10, HBD 1, PSA 98.81, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: UUXMKUDVTHMKFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 33820 nM (pChEMBL 4.46999979019165)
Descriptors: MW 478.68, ALogP 7.2, HBA 5, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): C1=C/Cc2ccc[n+](c2)CCCCCCCCCCc2ccc[n+](c2)CCCCCCC/1
InChIKey: JXMHOCUXSOSZFO-UKTHLTGXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.71, ALogP 7.08, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): C#CCCC1(CCC(=O)N(C)[C@@H]2CC[C@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)N=N1
InChIKey: DCRMPRRGCYUVCE-WZONZLPQSA-N
Target: Sulfhydryl oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00391
Assay: Binding affinity to QSOX1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.4, ALogP 6.77, HBA 3, HBD 0, PSA 45.03, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)cc(O)c1O
InChIKey: KWCCUYSXAYTNKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 184.15, ALogP 0.8, HBA 4, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1Cl
InChIKey: OLZBHTKLBLETSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: OTKNYPCZMWLGPA-CHLNPIALSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6902.4 nM (pChEMBL 5.159999847412109)
Descriptors: MW 392.59, ALogP 5.32, HBA 3, HBD 2, PSA 44.62, QED 0.68
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3OC(F)(F)F)n2)cc(N2CCCC2=O)c1
InChIKey: BQFFENQHOLBDCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.5, ALogP 4.02, HBA 8, HBD 2, PSA 115.49, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3ccccc3c12
InChIKey: JAOVWNRUILQMAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 338.41, ALogP 2.91, HBA 4, HBD 1, PSA 54.56, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CPFXTCYTPZZAFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.47, ALogP 3.3, HBA 7, HBD 2, PSA 139.13, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)CS
InChIKey: IUTMTBXLLAOWGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.48, ALogP 4.27, HBA 4, HBD 2, PSA 55.13, QED 0.53
Compound (SMILES): CCC#CCOc1ccc(C(=O)c2cccc(Cn3ccnc3)c2)cc1
InChIKey: HDGKTFSJXLZOEA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.41, ALogP 3.95, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: GGFKDDIJMSIUIP-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 460.51, ALogP 2.57, HBA 7, HBD 1, PSA 90.45, QED 0.64
Compound (SMILES): Oc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: COPMCELBSXFHKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.35, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cccnc3)S(=O)(=O)c3cccnc3)ccc21
InChIKey: SDKQZUNHDBFNLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.58, ALogP 3.25, HBA 8, HBD 0, PSA 130.75, QED 0.38
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: RTIAQQYVWABUFP-QNVXDBMFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 610.88, ALogP 8.27, HBA 7, HBD 1, PSA 117.94, QED 0.14
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: CZIDGRDZSFIUHX-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.54, ALogP 3.83, HBA 8, HBD 2, PSA 126.83, QED 0.49
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
InChIKey: IUOQPXWMXLIKDX-AFEGWXKPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 928.99, ALogP -0.79, HBA 13, HBD 10, PSA 336.09, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cccnc3)CC2C(=O)NO)cc1
InChIKey: LHPNKVRYCBRQPZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in Escherichia coli BL21 (DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 20 to 30 mins by fluorescence assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.44, ALogP 0.48, HBA 7, HBD 2, PSA 112.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIKey: IPFPIYRVGTYDIF-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.43, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(CSc2ccccc2)s1
InChIKey: RQIQTJDHOXMMST-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.49, ALogP 3.5, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): O=C(NC1CC1)c1nc2cccnn2c1-c1cc(F)c(Cl)c(F)c1
InChIKey: GYZISZRYVGZYRR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A1, PDE4B3, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A1, PDE4B3, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 pM PDE4A3, 40 pM PDE4B3, 40 pM PDE4C1 and 10 pM PDE4D). The assays are performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D to convert ¿20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 uM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 uL of 8 mg/ml yitrium silicate SPA beads (Perkin Elmer) stops the reaction. The plates are sealed (TopSeal, Perkin Elmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.74, ALogP 3.22, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN(C)CC)Cc1cccc(C(=O)OC)c1
InChIKey: UNDBQFXVGURBRT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.74, ALogP 5.53, HBA 8, HBD 1, PSA 89.51, QED 0.2
Compound (SMILES): Cc1cccc(C2CC2C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: KKLDCFFHHFOJQG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA2 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.35, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.77