lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1
InChIKey: ISSKMEQROMFEHL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 1.73, HBA 5, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 6958.1 nM (pChEMBL 5.159999847412109)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based 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): CCCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: UEAKCKJAKUFIQP-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1
InChIKey: NYSDRDDQELAVKP-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 415.47, ALogP 1.51, HBA 6, HBD 2, PSA 74.27, QED 0.75
Compound (SMILES): CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: AOPOCGPBAIARAV-OTBJXLELSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.46, ALogP 2.91, HBA 4, HBD 4, PSA 97.99, QED 0.38
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 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCc1c2c(nc3ccc(OC[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: TYRCRLNOGKXTCN-PUAAHTLNSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 582.56, ALogP -0.04, HBA 12, HBD 5, PSA 197.87, QED 0.19
Compound (SMILES): Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccnn2C)c(C)c1
InChIKey: LKTNEXPODAWWFM-GHVJWSGMSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Danio rerio
UniProt: Q9YGV3
Assay: Antagonist activity at zebrafish AhR2 expressed in COS7 cells transfected with ARNT-1c, Cyp1a-firefly luciferase and pRL-TK Renilla luciferase plasmids assessed as inhibition of AhR transcriptional activity administered at 5 hrs post-transfection treated with TCDD at 1 hr post-compound treatment and measured for 10 sec after a 3 sec delay at 18 hrs post-TCDD challenge by dual luciferase reporter gene assay
Measurement: IC50 = 98.15 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.4, ALogP 4.7, HBA 5, HBD 1, PSA 71.64, QED 0.7
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 596.5 nM (pChEMBL 6.21999979019165)
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: Solute carrier organic anion transporter family member 1C1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERB5
Assay: TP_TRANSPORTER: inhibition of L-T4 uptake in Oatp14-expressing HEK293 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIKey: WLOBUUJURNEQCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.41, ALogP 3.12, HBA 4, HBD 1, PSA 54.28, QED 0.75
Compound (SMILES): CC(C)(c1ccccc1)N1CCCCC1
InChIKey: HORGQLWAZQOQNU-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.33, ALogP 3.41, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: MCJKBWHDNUSJLW-VHXPQNKSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by midazolam 1'-hydroxylation
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.47, ALogP 5.39, HBA 2, HBD 1, PSA 35.25, QED 0.58
Compound (SMILES): C#CCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC
InChIKey: REMQOMJHQAJIFP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6 measured by N-(3,5-dichloro-4-pyridyl)-3- (cyclopentoxy)-4- methoxybenzamide (DCMB) hydroxylase activity
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 351.19, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1
InChIKey: DBWUSXVEYWGDPK-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 611.74, ALogP 2.26, HBA 7, HBD 4, PSA 150.7, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CC
InChIKey: PIHXXQOZBCWXOB-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.35, ALogP 2.29, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCN(CC1CCN(S(C)(=O)=O)CC1)[C@@H](C)Cc1ccc2c(c1)CCO2
InChIKey: DUHKKBBESXCBNM-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by bufurarol hydroxylation using liver microsomes
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.55, ALogP 2.55, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Fc1cnc(N2CCN(CC3=NC(c4ccccc4)=NC3)CC2)nc1
InChIKey: CXRUWFCWUSNYBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by dextromethorphan O-demethylation using human liver microsomes
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.39, ALogP 1.64, HBA 6, HBD 0, PSA 56.98, QED 0.85
Compound (SMILES): C=C(C)C(CC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12)OC(C)(C)C(O)CC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: ZXUKAZPCOMPMHC-JQMRRPHZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 708.8, ALogP 9.4, HBA 10, HBD 1, PSA 134.62, QED 0.08
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CCC(OC(C)(C)C(O)CC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O
InChIKey: AGWWNHLHAZTYCS-RYQLWAFASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 726.82, ALogP 8.6, HBA 11, HBD 2, PSA 154.85, QED 0.07
Compound (SMILES): CC(O)CCC(=O)c1ccoc1
InChIKey: RJYQLMILDVERHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by DBF fluorescence
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 168.19, ALogP 1.62, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-SSDOTTSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Mechanism based inhibition of human cytochrome P450 1A2 measured by phenacetin O-deethylation (POD) 
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC#Cc1ccc(-c2ccccc2)cc1
InChIKey: IWCMDTYRWZFWNU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Mechanism based inhibition of human cytochrome P450 1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 192.26, ALogP 3.73, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): C#Cc1ccc2ccccc2c1
InChIKey: IZXPFTLEVNQLGD-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 CYP2B1 measured by 7-ethoxycoumarin O-deethylase activity
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 152.2, ALogP 2.82, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): C=C(C)N1c2ccccc2SC1c1cc(OC)ccc1OCCCN(C)CCOc1ccc2c(c1)OCO2
InChIKey: LUCNJYCJDPSOOJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.68, ALogP 6.35, HBA 8, HBD 0, PSA 52.63, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O)N(C)C.O=C(O)C(F)(F)F
InChIKey: VEXNHQCXBOJPHZ-SJEIDVEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.57, ALogP 2.03, HBA 5, HBD 3, PSA 110.18, QED 0.55
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 736.91, ALogP 3.54, HBA 9, HBD 3, PSA 131.88, QED 0.26
Compound (SMILES): Br.Cc1ccc(O)c2[nH]c(Cc3ccc(Cl)cc3)nc12
InChIKey: UVVQPVJOLIUMGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 0.3-1.6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.74, ALogP 3.82, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CC(Cn1ccnc1)Cn1nnc2ccc(Cl)cc2c1=O.Cl
InChIKey: JCSBDMGMNMRRCU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.75, ALogP 1.98, HBA 6, HBD 0, PSA 65.6, QED 0.74
Compound (SMILES): Cc1ccc2nnn(CCCCn3ccnc3)c(=O)c2c1.Cl
InChIKey: WWKVKAJPVPGALT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.34, ALogP 1.78, HBA 6, HBD 0, PSA 65.6, QED 0.67
Compound (SMILES): Cl.O=c1c2ccccc2nnn1CCCCCCn1ccnc1
InChIKey: HXQIAXDXLMKVIH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.36, ALogP 2.25, HBA 6, HBD 0, PSA 65.6, QED 0.63
Compound (SMILES): COc1cccc2c1C1CCN(CCCCN3C(=O)C4C5C=CC(C6C=CC65)C4C3=O)CC1C2.Cl
InChIKey: OLDVXRRJEXBFCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 458.6, ALogP 3.66, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cl.Nc1[nH]cnc2c(C[C@@H]3N[C@H](CO)[C@H](O)C3O)cnc1-2
InChIKey: SGDKROCVNBJPMZ-CLMXZRALSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.3, ALogP -1.91, HBA 7, HBD 6, PSA 140.31, QED 0.38
Compound (SMILES): CNCC(COc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BLYBUBXMQGJHMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Br.CC(=O)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: QUFPOECAFTUKNK-CMXBXVFLSA-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 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Br.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1
InChIKey: YXTONKPVAFEDBG-LIOBNPLQSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 255.39, ALogP 4.03, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.CS(=O)(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: HRQUNVVBBDGWCJ-GRTNUQQKSA-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Br.CS(=O)(=O)c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: HRQUNVVBBDGWCJ-HLRBRJAUSA-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: AQKWUHDDUJOIFD-MOGJOVFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: GPESYRGZLYHCAN-HLRBRJAUSA-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1ccc2c(c1)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: GWELDBVOLKIWBE-HLRBRJAUSA-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Oc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UIANZIVMXUFQPN-GBNZRNLASA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Oc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: ALFDXONUAOERSX-APTPAJQOSA-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 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: WSANWTPUYUTUMS-CJRXIRLBSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1cc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc(OC)c1OC
InChIKey: RRHMJMAHEBGHTD-CJRXIRLBSA-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 ~ 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.44, ALogP 3.99, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): Br.COc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: GXWYWWSQZZRBGK-HLRBRJAUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-CJRXIRLBSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Clc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: VRXHSUPIAARAHI-CJRXIRLBSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
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)cc1
InChIKey: NMTFVXWUQNYZCZ-APTPAJQOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.Clc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: IBQKWGNNXPLUGL-CJRXIRLBSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Brc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: OIQYSJIRIJEILV-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.25, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.Oc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: ALFDXONUAOERSX-CJRXIRLBSA-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-GRTNUQQKSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-HLRBRJAUSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.Clc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: IBQKWGNNXPLUGL-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Fc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(F)ccc32)cc1
InChIKey: RAYLKRBQIMAWAT-CJRXIRLBSA-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 = 7.7 nM (pChEMBL 8.109999656677246)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.COc1cc2c(cc1OC)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JGNHOXAUYJLPTL-APTPAJQOSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.c1ccc([C@H]2CN3CCC[C@H]3c3[nH]c4ccccc4c32)cc1
InChIKey: RDTGEPHDWZACIP-CLRXKPRGSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 288.39, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Br.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21
InChIKey: XRODTFPDSBPXJT-RCPFAERMSA-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 252.36, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-CJRXIRLBSA-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-APTPAJQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.O=[N+]([O-])c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-CJRXIRLBSA-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 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Br.c1ccc2c(c1)[C@@H](C1CCCCC1)CN1CCC[C@@H]21
InChIKey: QANFOWURPNOURX-URBRKQAFSA-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 255.4, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-MOGJOVFKSA-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 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-IDVLALEDSA-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-CJRXIRLBSA-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 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.F[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: XSNSOXSPGZENLN-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 267.35, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Br.O[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: GNNWADGUBDTICK-CJRXIRLBSA-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 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Br.c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1
InChIKey: FZJAVBJTFJDHPI-LYCTWNKOSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 261.42, ALogP 4.09, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Br.C[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: LHTJLRVNEVQUPD-GRTNUQQKSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 263.38, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: MNKQDNJUUWFHIV-SQQLFYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 255.34, ALogP 4.01, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: NMOWLQJGQMLAKI-UFRBEDTPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: MNKQDNJUUWFHIV-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 255.34, ALogP 4.01, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c2ccccc21.Cl
InChIKey: WTUOCPKZVCYSSN-WCRWPNQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.44, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(OC)cc2)c2ccccc21.Cl
InChIKey: IAXNFPNHCGAXIW-NKGQWRHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: LAVLWERRVGEVQL-SQQLFYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(OC)cc2)c2ccccc21.Cl
InChIKey: IAXNFPNHCGAXIW-QVNYQEOOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(OC)c2)c2ccccc21.Cl
InChIKey: QZMMNOIVSCRKFO-NKGQWRHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2OC)c2ccccc21.Cl
InChIKey: FJVJOFLICIZUSF-CVLQQERVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2cccc(OC)c2)c2ccccc21.Cl
InChIKey: QZMMNOIVSCRKFO-QVNYQEOOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: FRGRVQZKRCFTHR-SQQLFYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.24, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCOc1ccc([C@@H]2CC[C@@H](NC)c3ccccc32)cc1.Cl
InChIKey: WBVQUNQAZMTQGJ-OZYANKIXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.45, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2OC)c2ccccc21.Cl
InChIKey: FJVJOFLICIZUSF-SATBOSKTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: WLJRSPZEWYZFIZ-UFIUYGHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: JHCPSTPESOERTA-QVNYQEOOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: RGIOBESKZAHOIX-QVNYQEOOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.82, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: CNTIPOOUCHSLEN-LWHGMNCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: CRFNAKDBQBDHAU-LINSIKMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.32, ALogP 4.63, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: DAODUPACAXLWAF-LINSIKMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 291.32, ALogP 4.63, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: YKXHIERZIRLOLD-RISSCEEYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.21, ALogP 4.92, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: FRGRVQZKRCFTHR-RVXRQPKJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.24, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21.Cl
InChIKey: PUUKSGXGIMOJKJ-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 285.36, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCCOc1ccc([C@@H]2CC[C@H](NC)c3ccccc32)cc1.Cl
InChIKey: WBVQUNQAZMTQGJ-ZXRBMNSTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c2ccccc21.Cl
InChIKey: WTUOCPKZVCYSSN-UULHHVIKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.44, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: RGIOBESKZAHOIX-NKGQWRHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.82, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: JHCPSTPESOERTA-NKGQWRHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: WLJRSPZEWYZFIZ-YNDBEVAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Br.N=C(NCc1ccc(Br)cc1)SCCCc1c[nH]cn1
InChIKey: JAHWQKIRAGACAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 353.29, ALogP 3.56, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): O=c1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1
InChIKey: USAZACJQJDHAJH-KDEXOMDGSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 566.3, ALogP -4.72, HBA 15, HBD 10, PSA 307.85, QED 0.13
Compound (SMILES): Cl.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: NWBAPVGZOYNQCZ-ZQNGGSPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki > 6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 532.68, ALogP 5.88, HBA 4, HBD 2, PSA 57.72, QED 0.29
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCCN1CCN(c2ncccn2)CC1)CC3
InChIKey: KETXXNBTYMKZGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 39 to 78
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.95, ALogP 3.18, HBA 5, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccccn1)CC3
InChIKey: IWGJXQBICMYJQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 13 to 42
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.36, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccncc2)CC3)cc1
InChIKey: XLTDSDVZBBGJMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 9 to 19
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.45, ALogP 4.9, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3
InChIKey: PTKJWPGVKIWJKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 85 to 183
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.84, ALogP 4.21, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCCCc1ccncc1)CC3
InChIKey: VHQMDGKUGSHCND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 94 to 214
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 323.42, ALogP 4.08, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCc1ccccn1)CC3
InChIKey: HCSZKRWLLVVAEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 72 to 141
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 311.82, ALogP 3.82, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccc2ccccc2n1)CC3
InChIKey: UBNZEIORACYGLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 345.42, ALogP 4.46, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccccn2)CC3)cc1
InChIKey: HVCIRMZSLAFFKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 4 to 11
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.45, ALogP 4.9, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCCc2ccncc2)CC3)cc1
InChIKey: RBVCYINXRFYUGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]-Spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 4 to 15
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.5, ALogP 5.68, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): Cl.c1cnc(N2CCN(CCCN3CCc4[nH]c5ccccc5c4C3)CC2)nc1
InChIKey: SMCMEFJRJXNRPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 20 to 130
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.51, ALogP 2.53, HBA 5, HBD 1, PSA 51.29, QED 0.74