lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: UEAKCKJAKUFIQP-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GNOZDWDHPLGMKQ-GROCZICGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 665.83, ALogP 4.03, HBA 8, HBD 2, PSA 102.78, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZOZBVDSQICKVGV-OQCQQYJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): Br.Fc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(F)ccc32)cc1
InChIKey: RAYLKRBQIMAWAT-CJRXIRLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 285.34, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: AQKWUHDDUJOIFD-IDVLALEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-IDVLALEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): N#Cc1c(Cl)cccc1-n1ccnc1
InChIKey: YHOLVZHNEDDOJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 203.63, ALogP 2.4, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
InChIKey: UVWDJWHHYXEIOQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67061 nM (pChEMBL 4.173999786376953)
Descriptors: MW 407.59, ALogP 4.41, HBA 8, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: VTNQGJWQDGOEIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.37, ALogP 2.26, HBA 4, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1
InChIKey: SFOROUDOGODPBP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.45, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: PYUCKKYNWRPHDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 4.1, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: NFSAPDZIUOMVPD-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.41, ALogP 3.46, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1
InChIKey: XOEFGDZEPBXRLL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 377.49, ALogP 4.01, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCc1cccnc1
InChIKey: DNMQGCWATKNXSP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.26, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: NWZXYVJACIXMGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.26, ALogP 1.6, HBA 7, HBD 2, PSA 110.61, QED 0.72
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIKey: NMHSTTMKOCKHGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1
InChIKey: ZSBLVYQWWDSOFT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.24, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1Cl
InChIKey: SZTUFORWTYQBOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.99, ALogP 3.77, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.Cl
InChIKey: AAKHBJRGDGUPSN-YDALLXLXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.38, ALogP 3.09, HBA 5, HBD 1, PSA 50.95, QED 0.87
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: WHDBSPNUMGQOCF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.45, ALogP 1.5, HBA 6, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: NGEVBVBZRCYKHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.84, ALogP 2.72, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: NSNVOOIMZUMTPC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 = 9608.6 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin-2 receptor (unknown origin)
Measurement: IC50 = 29760 nM (pChEMBL 4.53000020980835)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GNOZDWDHPLGMKQ-GROCZICGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 665.83, ALogP 4.03, HBA 8, HBD 2, PSA 102.78, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZOZBVDSQICKVGV-OQCQQYJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): Br.Fc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(F)ccc32)cc1
InChIKey: RAYLKRBQIMAWAT-CJRXIRLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.34, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
InChIKey: UVWDJWHHYXEIOQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  16546 nM (pChEMBL 4.781000137329102)
Descriptors: MW 407.59, ALogP 4.41, HBA 8, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5817.7 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GNOZDWDHPLGMKQ-GROCZICGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as inhibition of SNC80-induced [35S]GTPgammaS binding
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 665.83, ALogP 4.03, HBA 8, HBD 2, PSA 102.78, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZOZBVDSQICKVGV-OQCQQYJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21008.7 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZOZBVDSQICKVGV-OQCQQYJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7864.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 846.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3662.9 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10329.3 nM (pChEMBL 4.989999771118164)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 V159F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: XFPJZGUGGRESHD-PHJLCXHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9592.9 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 V159F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expressing LLC-PK1 cells
Measurement: Ki = 19820 nM (pChEMBL 4.699999809265137)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 431.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-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 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-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 = 393.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-YFKVPUFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: PBUNVLRHZGSROC-VTIMJTGVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 202.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 577.73, ALogP 2.52, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46