lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F)NO
InChIKey: WYVILPRSBDCCKY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.27, ALogP 0.75, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O
InChIKey: MDNWVNRVBVUNFS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.21, ALogP 1.18, HBA 3, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O
InChIKey: QJYHEVLLGQDDSN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.09, ALogP -1.05, HBA 4, HBD 6, PSA 163.97, QED 0.38
Compound (SMILES): CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: ODVPKSLIYNODOK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OKJBHYFBFWBWSS-TVEITAAYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1145.4
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: HDRRAMINWIWTNU-NTSWFWBYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit telomerase activity
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.18, ALogP -0.28, HBA 12, HBD 6, PSA 258.64, QED 0.26
Compound (SMILES): CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: RUPZRJCPTQGQRU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.08, ALogP -0.21, HBA 3, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: LACBURUYQJYAPW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.26, ALogP 1.97, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)cc1
InChIKey: MPAAOUUFYCEANT-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.18, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: QCZNJMNZZBRTHD-BSYVCWPDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type potassium channels.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.88, ALogP 5.43, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Nc1nc(N)c(N=O)c(=O)[nH]1
InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 155.12, ALogP -0.67, HBA 6, HBD 3, PSA 127.22, QED 0.46
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): NCC(=O)NCC(=O)O
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 132.12, ALogP -1.85, HBA 3, HBD 3, PSA 92.42, QED 0.42
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: RHYFMOCFCFUTNH-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Displacement of FITC-Ahx-PVPePYINQSVPKRK-NH2 from N-terminal His6-tagged human full length GRB2 (1 to 217 residues) expressed in Escherichia coli by fluorescence anisotropy assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 688.76, ALogP 4.11, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in MDA-MB-453 human breast carcinoma cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: WSTYNZDAOAEEKG-GWJSGULQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.59, ALogP 6.42, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant His6-tagged Pim-1 (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1Cc4c([nH]c5ccccc45)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HQLZRENSDIGHBJ-YDOBTQPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against kappa-opioid receptor in guinea pig brain membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.51, ALogP 4.25, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of phosphodiesterase 4 (PDE4) from porcine liver, range 0.058-7.78
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant SHP1
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human alpha7 nACh receptor incubated for 20 secs
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMNXJEBYPOVRHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.78, ALogP 2.14, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from alpha4/beta2 nAChR (unknown origin)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C3CC3)cc1CC2
InChIKey: IGWXEAQPLLHTRJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.64, ALogP 4.62, HBA 4, HBD 0, PSA 69.37, QED 0.38
Compound (SMILES): Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: SRAGZQUSZIWWNO-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.5, ALogP 4.31, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: HSJDVEYHPQUZDJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.56, ALogP 5.09, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CCCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: QGFPTKXMIZTGOC-ZOLWKPHLSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.58, ALogP 5.44, HBA 1, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: MUWBKRMNVRYEJL-GVWAYPJCSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.55, ALogP 5.05, HBA 1, HBD 0, PSA 7.12, QED 0.45
Compound (SMILES): CCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: IGQNITWOOQMZGG-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.38, ALogP 4.11, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): CCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: UUICPZLEZYMKRE-WKOQGQMTSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.53, ALogP 4.66, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C
InChIKey: HKGUHEGKBLYKHY-QMOZSOIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition binding constant against Farnesyltransferase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 652.86, ALogP 5.53, HBA 9, HBD 3, PSA 109.42, QED 0.18
Compound (SMILES): CCCCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: GZNACENTEXAZDR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.43, ALogP 4.9, HBA 0, HBD 0, PSA 3.88, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: HXFRZGDWHWJPAF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.65, ALogP 8.02, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): O=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2c[nH]cn2)c2ccc(-c3ccncc3)cc2C1
InChIKey: YBROKHNFEQXGSA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.49, ALogP 5.03, HBA 5, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): CCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: ZGSAGAKPTMGJEU-ITOBZAKTSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.58, ALogP 5.44, HBA 1, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: KYXNAFTXBYMULX-LZAGWAHOSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 315.53, ALogP 4.66, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at nAChR-alpha-6-beta-2 in Sprague-Dawley rat striatal slices assessed as inhibition of nicotine-evoked [3H]dopamine uptake by liquid beta-scintillation spectrometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: GMIGEVLABVAPDI-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CCC(NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-XMMISQBUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): Oc1cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2n1
InChIKey: RHBIJCCFGBZWIO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.89, ALogP 6.1, HBA 4, HBD 1, PSA 50.94, QED 0.39
Compound (SMILES): CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: AHPFUCQZQRIDIC-XLCHORMMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.5, ALogP 4.27, HBA 1, HBD 0, PSA 7.12, QED 0.54
Compound (SMILES): CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: YRPMEQKRVPJCAP-ROOQTRKKSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.61, ALogP 5.83, HBA 1, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: RGOGUHWCXPAELV-IKGOIYPNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.55, ALogP 5.05, HBA 1, HBD 0, PSA 7.12, QED 0.45
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncccc1CC2
InChIKey: AZSSJFMPAFMYJU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.57, ALogP 3.74, HBA 4, HBD 0, PSA 69.37, QED 0.44
Compound (SMILES): COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C)cc1CC2
InChIKey: IXEHOZJOSFIOCD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.6, ALogP 4.05, HBA 4, HBD 0, PSA 69.37, QED 0.43
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: WZQZATLAVJIUTA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.58, ALogP 5.64, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: CFXHNEZICAWPFE-QNMHLEHBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.85, ALogP 7.18, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): CCc1cnc2c(c1)CCc1cc(C)cc(OC)c1C2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1
InChIKey: NUMVJPFFYAFXGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.63, ALogP 4.31, HBA 4, HBD 0, PSA 69.37, QED 0.4
Compound (SMILES): Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: CTBIXTAVUQIVJA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 3.92, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: BXQRYWIMJTVCNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.42, ALogP 3.14, HBA 0, HBD 0, PSA 7.76, QED 0.54
Compound (SMILES): CCCCCCCCCC[n+]1cccc(C)c1.[I-]
InChIKey: GQHZBVOZAWBQJD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 234.41, ALogP 4.42, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): CCCCCCCCC[n+]1cccc(C)c1.[I-]
InChIKey: JXCFISDWDCHGMY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 220.38, ALogP 4.03, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(Br)cc1CC2
InChIKey: QWIZYRGWEQXHJG-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.47, ALogP 4.51, HBA 4, HBD 0, PSA 69.37, QED 0.36
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): C=Cc1cnc2c(c1)CCc1cc(C)cc(OC)c1C2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1
InChIKey: XCDDGFBYFVYUQD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.61, ALogP 4.39, HBA 4, HBD 0, PSA 69.37, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: XJBBINSSZZHBDZ-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.43, ALogP 2.81, HBA 5, HBD 3, PSA 64.35, QED 0.57
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccccc2)cc1
InChIKey: LTTNTQLMUPSHOL-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 258.39, ALogP 3.02, HBA 3, HBD 3, PSA 38.05, QED 0.72
Compound (SMILES): COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIKey: IXIKCENTAPEJEA-CYBMUJFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.43, ALogP 2.73, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: NLKGJZMAJPDFMS-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.42, ALogP 3.33, HBA 3, HBD 3, PSA 38.05, QED 0.73
Compound (SMILES): c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: NRCHURHJYYUUJQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 703.12, ALogP 10.47, HBA 4, HBD 4, PSA 48.12, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1)C(=O)O
InChIKey: IPZVKZRBOSROBN-YPMHNXCESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by fluorescence plate reader analysis in presence of FPP
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.5, ALogP 1.29, HBA 6, HBD 5, PSA 104.45, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: HBBBENORIXSUJV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.47, ALogP 4.85, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nACh receptor (unknown origin) expressed in Xenopus oocytes
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3
Compound (SMILES): CCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: IGQNITWOOQMZGG-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 220.38, ALogP 4.11, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C
InChIKey: HKGUHEGKBLYKHY-QMOZSOIISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition binding constant against Geranylgeranyl transferase type I
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 652.86, ALogP 5.53, HBA 9, HBD 3, PSA 109.42, QED 0.18
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CCC(NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-XMMISQBUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Effective concentration required to inhibit HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: WZQZATLAVJIUTA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.58, ALogP 5.64, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: CFXHNEZICAWPFE-QNMHLEHBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 520.85, ALogP 7.18, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: XJBBINSSZZHBDZ-OAHLLOKOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 2.81, HBA 5, HBD 3, PSA 64.35, QED 0.57
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccccc2)cc1
InChIKey: LTTNTQLMUPSHOL-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.39, ALogP 3.02, HBA 3, HBD 3, PSA 38.05, QED 0.72
Compound (SMILES): COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIKey: IXIKCENTAPEJEA-CYBMUJFWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.43, ALogP 2.73, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: NLKGJZMAJPDFMS-OAHLLOKOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.42, ALogP 3.33, HBA 3, HBD 3, PSA 38.05, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nACh receptor (unknown origin) expressed in Xenopus oocytes
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha-3-beta-4R2 cells assessed as nicotine-induced 86Rb+ efflux
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3